XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:27:05 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/francis/znf42/9valid/160b-dup/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:21-Dec-05 15:40:52 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/francis/znf42/9valid/160b-dup/analyzed_input/analyzed_20." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5266.31 COOR>REMARK E-NOE_restraints: 155.546 COOR>REMARK E-CDIH_restraints: 6.89723 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.767076E-02 COOR>REMARK RMS-CDIH_restraints: 0.654852 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 2 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 2 2 3 17 61 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:12:32 created by user: COOR>ATOM 1 HA1 GLY 1 5.631 1.257 5.800 1.00 37.98 COOR>ATOM 2 HA2 GLY 1 5.185 -0.431 5.597 1.00 37.98 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:14 $ X-PLOR>!$RCSfile: waterrefine20.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.139000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 4.021000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.503000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.159000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.544000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.986000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 5402(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 5618(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3124(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 5446(MAXT= 36000) NGRP= 251(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3772(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 5662(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3205(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 5473(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 5689(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 5497(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 5713(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 3315(MAXB= 36000) NTHETA= 5557(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4105(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 5773(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 5617(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 5833(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3721(MAXA= 36000) NBOND= 3491(MAXB= 36000) NTHETA= 5645(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 5861(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3730(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 5648(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4378(MAXA= 36000) NBOND= 3929(MAXB= 36000) NTHETA= 5864(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3745(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 5653(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3939(MAXB= 36000) NTHETA= 5869(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 5870(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 5870(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 5654(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 5870(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 5667(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4435(MAXA= 36000) NBOND= 3967(MAXB= 36000) NTHETA= 5883(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3892(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 5702(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4540(MAXA= 36000) NBOND= 4037(MAXB= 36000) NTHETA= 5918(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3892(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 5702(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4540(MAXA= 36000) NBOND= 4037(MAXB= 36000) NTHETA= 5918(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3637(MAXB= 36000) NTHETA= 5718(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 4069(MAXB= 36000) NTHETA= 5934(MAXT= 36000) NGRP= 739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 5793(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 6009(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 5839(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4951(MAXA= 36000) NBOND= 4311(MAXB= 36000) NTHETA= 6055(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4429(MAXA= 36000) NBOND= 3963(MAXB= 36000) NTHETA= 5881(MAXT= 36000) NGRP= 686(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5077(MAXA= 36000) NBOND= 4395(MAXB= 36000) NTHETA= 6097(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4633(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4678(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 5964(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5326(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 6180(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 4167(MAXB= 36000) NTHETA= 5983(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5383(MAXA= 36000) NBOND= 4599(MAXB= 36000) NTHETA= 6199(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4873(MAXA= 36000) NBOND= 4259(MAXB= 36000) NTHETA= 6029(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5521(MAXA= 36000) NBOND= 4691(MAXB= 36000) NTHETA= 6245(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4921(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5569(MAXA= 36000) NBOND= 4723(MAXB= 36000) NTHETA= 6261(MAXT= 36000) NGRP= 1066(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5065(MAXA= 36000) NBOND= 4387(MAXB= 36000) NTHETA= 6093(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5713(MAXA= 36000) NBOND= 4819(MAXB= 36000) NTHETA= 6309(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 6138(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5848(MAXA= 36000) NBOND= 4909(MAXB= 36000) NTHETA= 6354(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5209(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 6141(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4915(MAXB= 36000) NTHETA= 6357(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5209(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 6141(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4915(MAXB= 36000) NTHETA= 6357(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5296(MAXA= 36000) NBOND= 4541(MAXB= 36000) NTHETA= 6170(MAXT= 36000) NGRP= 975(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4973(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4677(MAXB= 36000) NTHETA= 6238(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6148(MAXA= 36000) NBOND= 5109(MAXB= 36000) NTHETA= 6454(MAXT= 36000) NGRP= 1259(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4709(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6196(MAXA= 36000) NBOND= 5141(MAXB= 36000) NTHETA= 6470(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5557(MAXA= 36000) NBOND= 4715(MAXB= 36000) NTHETA= 6257(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6205(MAXA= 36000) NBOND= 5147(MAXB= 36000) NTHETA= 6473(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 6332(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 5297(MAXB= 36000) NTHETA= 6548(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4915(MAXB= 36000) NTHETA= 6357(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6505(MAXA= 36000) NBOND= 5347(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5974(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 6396(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6622(MAXA= 36000) NBOND= 5425(MAXB= 36000) NTHETA= 6612(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6070(MAXA= 36000) NBOND= 5057(MAXB= 36000) NTHETA= 6428(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6718(MAXA= 36000) NBOND= 5489(MAXB= 36000) NTHETA= 6644(MAXT= 36000) NGRP= 1449(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6286(MAXA= 36000) NBOND= 5201(MAXB= 36000) NTHETA= 6500(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6934(MAXA= 36000) NBOND= 5633(MAXB= 36000) NTHETA= 6716(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6388(MAXA= 36000) NBOND= 5269(MAXB= 36000) NTHETA= 6534(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7036(MAXA= 36000) NBOND= 5701(MAXB= 36000) NTHETA= 6750(MAXT= 36000) NGRP= 1555(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5365(MAXB= 36000) NTHETA= 6582(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7180(MAXA= 36000) NBOND= 5797(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5365(MAXB= 36000) NTHETA= 6582(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7180(MAXA= 36000) NBOND= 5797(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6622(MAXA= 36000) NBOND= 5425(MAXB= 36000) NTHETA= 6612(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5857(MAXB= 36000) NTHETA= 6828(MAXT= 36000) NGRP= 1633(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6811(MAXA= 36000) NBOND= 5551(MAXB= 36000) NTHETA= 6675(MAXT= 36000) NGRP= 1480(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7459(MAXA= 36000) NBOND= 5983(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1696(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6829(MAXA= 36000) NBOND= 5563(MAXB= 36000) NTHETA= 6681(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7477(MAXA= 36000) NBOND= 5995(MAXB= 36000) NTHETA= 6897(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6829(MAXA= 36000) NBOND= 5563(MAXB= 36000) NTHETA= 6681(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7477(MAXA= 36000) NBOND= 5995(MAXB= 36000) NTHETA= 6897(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6829(MAXA= 36000) NBOND= 5563(MAXB= 36000) NTHETA= 6681(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7477(MAXA= 36000) NBOND= 5995(MAXB= 36000) NTHETA= 6897(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6883(MAXA= 36000) NBOND= 5599(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 6031(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6883(MAXA= 36000) NBOND= 5599(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 6031(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6883(MAXA= 36000) NBOND= 5599(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 6031(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6895(MAXA= 36000) NBOND= 5607(MAXB= 36000) NTHETA= 6703(MAXT= 36000) NGRP= 1508(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7543(MAXA= 36000) NBOND= 6039(MAXB= 36000) NTHETA= 6919(MAXT= 36000) NGRP= 1724(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7678(MAXA= 36000) NBOND= 6129(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 1769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7033(MAXA= 36000) NBOND= 5699(MAXB= 36000) NTHETA= 6749(MAXT= 36000) NGRP= 1554(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7681(MAXA= 36000) NBOND= 6131(MAXB= 36000) NTHETA= 6965(MAXT= 36000) NGRP= 1770(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7033(MAXA= 36000) NBOND= 5699(MAXB= 36000) NTHETA= 6749(MAXT= 36000) NGRP= 1554(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7681(MAXA= 36000) NBOND= 6131(MAXB= 36000) NTHETA= 6965(MAXT= 36000) NGRP= 1770(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7072(MAXA= 36000) NBOND= 5725(MAXB= 36000) NTHETA= 6762(MAXT= 36000) NGRP= 1567(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7720(MAXA= 36000) NBOND= 6157(MAXB= 36000) NTHETA= 6978(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7165(MAXA= 36000) NBOND= 5787(MAXB= 36000) NTHETA= 6793(MAXT= 36000) NGRP= 1598(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7813(MAXA= 36000) NBOND= 6219(MAXB= 36000) NTHETA= 7009(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7165(MAXA= 36000) NBOND= 5787(MAXB= 36000) NTHETA= 6793(MAXT= 36000) NGRP= 1598(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7813(MAXA= 36000) NBOND= 6219(MAXB= 36000) NTHETA= 7009(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7165(MAXA= 36000) NBOND= 5787(MAXB= 36000) NTHETA= 6793(MAXT= 36000) NGRP= 1598(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7813(MAXA= 36000) NBOND= 6219(MAXB= 36000) NTHETA= 7009(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7168(MAXA= 36000) NBOND= 5789(MAXB= 36000) NTHETA= 6794(MAXT= 36000) NGRP= 1599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7816(MAXA= 36000) NBOND= 6221(MAXB= 36000) NTHETA= 7010(MAXT= 36000) NGRP= 1815(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7243(MAXA= 36000) NBOND= 5839(MAXB= 36000) NTHETA= 6819(MAXT= 36000) NGRP= 1624(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7891(MAXA= 36000) NBOND= 6271(MAXB= 36000) NTHETA= 7035(MAXT= 36000) NGRP= 1840(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7243(MAXA= 36000) NBOND= 5839(MAXB= 36000) NTHETA= 6819(MAXT= 36000) NGRP= 1624(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 7243(MAXA= 36000) NBOND= 5839(MAXB= 36000) NTHETA= 6819(MAXT= 36000) NGRP= 1624(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7243 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/francis/znf42/9valid/160b-dup/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 12 and name HA ) (resid 12 and name HD# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 19 and name HA ) (resid 19 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 22 and name HA ) (resid 22 and name HB ) 0.000 0.000 2.560 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 28 and name HG ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD2# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD2 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 43 and name HA ) (resid 43 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 47 and name HA ) (resid 47 and name HG2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 48 and name HA ) (resid 48 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 50 and name HG ) 0.000 0.000 2.830 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 51 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HA ) (resid 53 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB1 ) (resid 80 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 80 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HB ) (resid 66 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 67 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 43 and name HA ) (resid 43 and name HG1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 70 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 22 and name HA ) (resid 22 and name HG2# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 46 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 11 and name HG ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 11 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 11 and name HD2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 52 and name HG ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HA ) (resid 53 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HA ) (resid 53 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 84 and name HA ) (resid 84 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 88 and name HA ) (resid 88 and name HG ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 88 and name HA ) (resid 88 and name HD1# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 88 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HA ) (resid 12 and name HG# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 89 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 90 and name HA ) (resid 90 and name HD# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 40 and name HB2 ) (resid 40 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 40 and name HB1 ) (resid 40 and name HD# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HA ) (resid 37 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HA ) (resid 37 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HA ) (resid 47 and name HG1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 51 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 3 and name HB1 ) (resid 4 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HB1 ) (resid 324 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB1 ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HB2 ) (resid 324 and name HG1 ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB2 ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 3 and name HB2 ) (resid 4 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 4 and name HB1 ) (resid 8 and name HB# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 3 and name HA ) (resid 4 and name HD# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 4 and name HG# ) (resid 8 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 4 and name HG# ) (resid 9 and name HB# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 4 and name HD# ) (resid 5 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HD1 ) (resid 7 and name HN ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 5 and name HN ) (resid 6 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HD2 ) (resid 7 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 5 and name HN ) (resid 6 and name HD2 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HG1 ) (resid 7 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HG2 ) (resid 7 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HA ) (resid 12 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HA ) (resid 12 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 9 and name HA ) (resid 12 and name HB# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 68 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD2# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD1# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD2# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 27 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 19 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG2# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HG1# ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG2# ) (resid 66 and name HG11 ) 0.000 0.000 3.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG2# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG2# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 324 and name HG1 ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 324 and name HA ) 0.000 0.000 5.390 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 12 and name HB# ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 37 and name HB# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB1 ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HA ) (resid 9 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 38 and name HA ) 0.000 0.000 3.780 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 49 and name HE# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD1 ) (resid 49 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 41 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 45 and name HA ) (resid 49 and name HE# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 48 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 46 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 12 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 82 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 82 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 82 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 19 and name HN ) (resid 27 and name HB# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG2# ) (resid 70 and name HN ) 0.000 0.000 5.140 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 81 and name HB# ) 0.000 0.000 3.680 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HB# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB2 ) (resid 81 and name HB# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG2 ) (resid 81 and name HB# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HD1 ) (resid 81 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 81 and name HB# ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 81 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.470 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HN ) (resid 29 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 19 and name HG# ) (resid 21 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD2# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 60 and name HA1 ) (resid 61 and name HB# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 318 and name HA ) 0.000 0.000 4.430 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE22 ) (resid 61 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE21 ) (resid 61 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HN ) (resid 61 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 61 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 61 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HG2 ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HG2# ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 89 and name HD# ) 0.000 0.000 4.220 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG1 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HG# ) (resid 22 and name HG2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HB# ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 39 and name HD2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HA ) (resid 39 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 39 and name HD2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 68 and name HB# ) (resid 69 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 64 and name HB2 ) (resid 68 and name HB# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 8 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 13 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 13 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD1 ) (resid 55 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HZ2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD2 ) (resid 13 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB1 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 13 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 57 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 57 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 55 and name HB2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 55 and name HB1 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 39 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 39 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 11 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 11 and name HD2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 14 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HN ) (resid 12 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 12 and name HN ) (resid 12 and name HD# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 12 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB1 ) (resid 38 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 14 and name HD# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 14 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 14 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 14 and name HA ) (resid 357 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HA ) (resid 357 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 14 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB2 ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HA ) (resid 16 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HA ) (resid 67 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 18 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HA ) (resid 18 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 18 and name HA ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 18 and name HA ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HB1 ) (resid 22 and name HG2# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 17 and name HB2 ) (resid 19 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 19 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 19 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 19 and name HN ) (resid 19 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 19 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HB2 ) (resid 22 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HG# ) (resid 22 and name HB ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HA ) (resid 26 and name HB1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HA ) (resid 26 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HA ) (resid 21 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 23 and name HA1 ) (resid 25 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB2 ) (resid 385 and name HG2# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB1 ) (resid 385 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB1 ) (resid 385 and name HG2# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 23 and name HN ) (resid 24 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG2 ) (resid 358 and name HZ ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG2 ) (resid 25 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB2 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB2 ) (resid 358 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB1 ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB1 ) (resid 358 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 25 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 20 and name HA ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 20 and name HA ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HA ) (resid 23 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HA ) (resid 22 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HB# ) (resid 20 and name HG# ) 0.000 0.000 2.810 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 20 and name HG# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 20 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 20 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 382 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 29 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HG1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HG1 ) (resid 26 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HG2 ) (resid 26 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 26 and name HA ) (resid 26 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HE22 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 26 and name HG1 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 26 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 26 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB1 ) (resid 28 and name HD2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB1 ) (resid 28 and name HD1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 378 and name HB1 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HG ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 29 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HD# ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HE# ) 0.000 0.000 4.550 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HD# ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 29 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HG1 ) (resid 31 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HB2 ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG1# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HB1 ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 31 and name HA ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HG ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HA ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HD# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HN ) (resid 31 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HG# ) (resid 354 and name HG1# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 29 and name HA ) (resid 32 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD1 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 354 and name HG1# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD1 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 32 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HG# ) (resid 33 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HE21 ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG1 ) (resid 34 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG2 ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD2# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD1# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 34 and name HB1 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HB1 ) (resid 35 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HG ) (resid 35 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD2# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB1 ) (resid 35 and name HA ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 35 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 35 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 35 and name HB1 ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 35 and name HB2 ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG2# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG1# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 36 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HB# ) (resid 36 and name HG1 ) 0.000 0.000 2.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HB# ) (resid 36 and name HD1 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HB# ) (resid 36 and name HD2 ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 36 and name HD1 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 36 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 36 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HG2 ) (resid 40 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HD1 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HD2 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HG1 ) (resid 40 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HG2 ) (resid 38 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HG1 ) (resid 38 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB2 ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HB1 ) (resid 38 and name HD1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 40 and name HA ) (resid 40 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 40 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD1 ) (resid 350 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HD1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB2 ) (resid 41 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HG2 ) (resid 41 and name HD2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD2 ) (resid 350 and name HG ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 41 and name HD2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 41 and name HD1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HB# ) (resid 346 and name HB1 ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 41 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 40 and name HN ) (resid 41 and name HD1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 41 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HA ) (resid 44 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HG# ) (resid 66 and name HD1# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HD# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 85 and name HA ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HD1# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 66 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HA ) (resid 42 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HG1 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HB1 ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD1 ) (resid 52 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD1 ) (resid 52 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD2 ) (resid 52 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HN ) (resid 44 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD2 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HE1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HE2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HE1 ) (resid 341 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HE2 ) (resid 341 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 45 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HD# ) (resid 341 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB1 ) (resid 47 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HD# ) (resid 47 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HN ) (resid 46 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HG2 ) (resid 48 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 47 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 49 and name HG1 ) (resid 49 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 49 and name HG2 ) (resid 49 and name HE# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HG2 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 49 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 49 and name HG2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 49 and name HG2 ) (resid 50 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 48 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HG1 ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 52 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 50 and name HG ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 52 and name HB2 ) (resid 52 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 52 and name HB2 ) (resid 52 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD2 ) (resid 52 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HB2 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 52 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HG ) (resid 53 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 52 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 52 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HB2 ) (resid 53 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HB1 ) (resid 53 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HH2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 54 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HZ2 ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 53 and name HD1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 54 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HG ) (resid 54 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 339 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HG ) (resid 339 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 53 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 339 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HG# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HD2 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 313 and name HZ ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HB ) (resid 55 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 54 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 55 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HD# ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 55 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD2# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 55 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 58 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 55 and name HD1# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 55 and name HD2# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 56 and name HA ) (resid 56 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 53 and name HA ) (resid 56 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 56 and name HB# ) (resid 338 and name HH2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 61 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 58 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB1 ) (resid 59 and name HD1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB1 ) (resid 59 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB2 ) (resid 62 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HG ) (resid 62 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 67 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 67 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HA ) (resid 59 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 81 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 81 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE22 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 62 and name HG ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 62 and name HD2# ) 0.000 0.000 5.020 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HG1# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 62 and name HD1# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HB2 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HG1 ) 0.000 0.000 4.660 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 62 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HD2 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 63 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 67 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 62 and name HD1# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG11 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HG11 ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HB ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG1 ) (resid 66 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HD2 ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 63 and name HD1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG1 ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG2 ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 63 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG2 ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG1 ) (resid 318 and name HD# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HD2 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HD1 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HA ) (resid 64 and name HD2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HA ) (resid 64 and name HD1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HB# ) (resid 65 and name HG# ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HG# ) (resid 66 and name HB ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HB ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HB ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HB ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG11 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HD1# ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HA ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 318 and name HE# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 66 and name HD1# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 67 and name HN ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG12 ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG11 ) (resid 67 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HB ) (resid 67 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HB1 ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HB2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 67 and name HE21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HA ) (resid 69 and name HG1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HA ) (resid 69 and name HG2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HG2 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HA ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HN ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 70 and name HG# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 73 and name HN ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 73 and name HG# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HB ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 67 and name HG1 ) (resid 70 and name HG# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 70 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 70 and name HB ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 72 and name HA# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 73 and name HB# ) (resid 75 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HG# ) (resid 84 and name HD1# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 27 and name HA ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 31 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HD2 ) (resid 81 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG1 ) (resid 84 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB2 ) (resid 81 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB1 ) (resid 81 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HN ) (resid 75 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 74 and name HN ) (resid 75 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HA ) (resid 76 and name HA1 ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HB2 ) (resid 77 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB1 ) (resid 78 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HA ) (resid 81 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HG1 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HG1 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB1 ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HA ) (resid 78 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HA ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 78 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB2 ) (resid 78 and name HG1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 78 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HA ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HA ) (resid 81 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HA ) (resid 82 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 78 and name HG1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HG1 ) (resid 79 and name HN ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 78 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HD1 ) (resid 79 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG1 ) (resid 80 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG2 ) (resid 80 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG1 ) (resid 82 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG2 ) (resid 82 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 82 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HA ) (resid 80 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 77 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 80 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 75 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 80 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HN ) (resid 80 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HG2 ) (resid 81 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HB# ) (resid 84 and name HD2# ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 80 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG1 ) (resid 81 and name HA ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 82 and name HA ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HE22 ) (resid 84 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HE22 ) (resid 84 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HB# ) (resid 84 and name HD2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HG# ) (resid 84 and name HD2# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HB# ) (resid 84 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HD1 ) (resid 84 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 75 and name HD1 ) (resid 84 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 85 and name HG1# ) 0.000 0.000 3.840 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HG ) (resid 85 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 85 and name HB ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 85 and name HG1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 318 and name HE# ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 85 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 85 and name HG2# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HG ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 88 and name HG ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD1# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD2# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 89 and name HB# ) (resid 89 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 86 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 89 and name HD# ) (resid 320 and name HG# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 86 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HD# ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 86 and name HN ) (resid 89 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HN ) (resid 89 and name HG2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 91 and name HA ) (resid 92 and name HD1 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 91 and name HA ) (resid 92 and name HD2 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HG2 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HG2 ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HG2 ) (resid 70 and name HG# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 67 and name HG2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HG2 ) (resid 68 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 67 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HD# ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 35 and name HA ) (resid 38 and name HE3 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HG1 ) (resid 68 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HA ) (resid 10 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 68 and name HB# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB2 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB1 ) (resid 38 and name HZ2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD2# ) (resid 56 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 14 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 12 and name HA ) (resid 15 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HA ) (resid 15 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HG# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 80 and name HG1 ) (resid 81 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG2 ) (resid 30 and name HE22 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG1 ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 33 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG2# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD1# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HG ) (resid 49 and name HE# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 49 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 54 and name HB ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 58 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.160 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HA ) (resid 50 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 48 and name HA ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 52 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 52 and name HB2 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HD2# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HD1# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 57 and name HB1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 57 and name HB2 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 335 and name HB1 ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD1# ) (resid 56 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HA ) (resid 59 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG2 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HN ) (resid 57 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HA ) (resid 59 and name HB1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HG ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 59 and name HG ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HG2 ) (resid 318 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 66 and name HG2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 64 and name HG2 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HG1 ) (resid 65 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG12 ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG11 ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HG11 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 67 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 67 and name HB1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 73 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 68 and name HA ) (resid 71 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 71 and name HB# ) (resid 71 and name HE22 ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HA ) (resid 73 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HG12 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 74 and name HG# ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD1 ) (resid 354 and name HG2# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD1 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD2 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 78 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HG2 ) (resid 84 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HG ) (resid 85 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 85 and name HB ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HG ) (resid 85 and name HG2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 378 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 6 and name HB1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HB1 ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HA ) (resid 68 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 11 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HN ) (resid 10 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 12 and name HN ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HA ) (resid 10 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HA ) (resid 11 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HN ) (resid 13 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HN ) (resid 18 and name HD# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HN ) (resid 30 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HE21 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 358 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HN ) (resid 36 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 35 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 35 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HN ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 66 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HN ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 66 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 66 and name HG11 ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HN ) (resid 69 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HB2 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HG1 ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HE22 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HE21 ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HN ) (resid 37 and name HG2 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HN ) (resid 37 and name HG1 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 37 and name HB# ) (resid 37 and name HE21 ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HB# ) (resid 37 and name HE22 ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 66 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HN ) (resid 40 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HN ) (resid 40 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 40 and name HN ) (resid 42 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD2 ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD2 ) (resid 42 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD1 ) (resid 42 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 40 and name HN ) (resid 41 and name HD2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HN ) (resid 48 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 48 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 50 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HN ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HN ) (resid 51 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HN ) (resid 53 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 54 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 53 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 56 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HN ) (resid 54 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 313 and name HZ ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 48 and name HA ) (resid 52 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HN ) (resid 13 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 56 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HN ) (resid 58 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HA ) (resid 56 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 56 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HN ) (resid 58 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 59 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 60 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE22 ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE21 ) (resid 61 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HN ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 67 and name HN ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE21 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HA1 ) (resid 67 and name HE22 ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 67 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 63 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 78 and name HD1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 64 and name HA ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 73 and name HE22 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 73 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 74 and name HN ) (resid 75 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HA ) (resid 73 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HA ) (resid 73 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 71 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HN ) (resid 75 and name HD2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 81 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 81 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HD2 ) (resid 79 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HN ) (resid 80 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 83 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 80 and name HA ) (resid 83 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 85 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HN ) (resid 88 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HN ) (resid 89 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 87 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 3 and name HB2 ) (resid 5 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 3 and name HB1 ) (resid 5 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 5 and name HN ) (resid 8 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HE ) (resid 38 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HA ) (resid 10 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HN ) (resid 12 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HG ) (resid 12 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HD1# ) (resid 12 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HD2# ) (resid 12 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 13 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 13 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 8 and name HA ) (resid 11 and name HN ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 11 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HN ) (resid 38 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HN ) (resid 12 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.720 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 70 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HA ) (resid 9 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HN ) (resid 14 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 10 and name HA ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 12 and name HA ) (resid 15 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 15 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HG# ) (resid 15 and name HN ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HA ) (resid 16 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 19 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 19 and name HG# ) (resid 22 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 19 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 20 and name HG# ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 21 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 23 and name HA1 ) (resid 25 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HD1 ) (resid 25 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HD2 ) (resid 25 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HG2 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 28 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 382 and name HB# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE21 ) (resid 379 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE21 ) (resid 383 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE21 ) (resid 383 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE21 ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE22 ) (resid 383 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE22 ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 29 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE22 ) (resid 379 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE22 ) (resid 383 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HN ) (resid 358 and name HE# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 27 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 27 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 28 and name HG ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 28 and name HD2# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 28 and name HD1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG2 ) (resid 27 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 29 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG1 ) (resid 30 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HB# ) (resid 30 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HB# ) (resid 30 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 30 and name HG2 ) (resid 31 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HN ) (resid 354 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HN ) (resid 354 and name HG1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD2 ) (resid 33 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 82 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 82 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 38 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HB# ) (resid 40 and name HN ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB2 ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HG ) (resid 40 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 42 and name HG2 ) (resid 43 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HN ) (resid 44 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD1 ) (resid 45 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HN ) (resid 46 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HN ) (resid 46 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 47 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 47 and name HG1 ) (resid 48 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HN ) (resid 49 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HN ) (resid 49 and name HE# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 52 and name HB1 ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 52 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 52 and name HD2# ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 53 and name HD2# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HN ) (resid 62 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HN ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 78 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HG ) (resid 56 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 331 and name HB1 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 331 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 60 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HN ) (resid 62 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 67 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 62 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HN ) (resid 62 and name HD2# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 63 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HE21 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HE21 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 67 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HE22 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 68 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 3.900 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HB# ) (resid 71 and name HE21 ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 68 and name HB# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD1# ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HN ) (resid 73 and name HG# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HE21 ) (resid 84 and name HD1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 73 and name HG# ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 74 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 76 and name HN ) (resid 80 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG2 ) (resid 76 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG1 ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 75 and name HG1 ) (resid 77 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HN ) (resid 81 and name HB# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD1# ) (resid 77 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 80 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 83 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HN ) (resid 324 and name HG1 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 89 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 87 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 88 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 5.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD2# ) (resid 71 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HB# ) (resid 14 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HA ) (resid 14 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE1 ) (resid 52 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 61 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 60 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 38 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HA ) (resid 37 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HA ) (resid 37 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 52 and name HN ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB2 ) (resid 10 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB2 ) (resid 11 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 30 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HN ) (resid 48 and name HB# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 73 and name HB# ) (resid 73 and name HE21 ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HN ) (resid 49 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 53 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 59 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 67 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 69 and name HD# ) (resid 70 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD2# ) (resid 77 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 60 and name HN ) (resid 62 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HA ) (resid 18 and name HD# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 24 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 24 and name HA ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 362 and name HA ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 363 and name HD2 ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HA ) (resid 38 and name HD1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HN ) (resid 38 and name HD1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 19 and name HN ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 18 and name HD# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 17 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 28 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 35 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HA ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 357 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 324 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 318 and name HE# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 324 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 82 and name HA ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 53 and name HA ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 53 and name HA ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 327 and name HN ) 0.000 0.000 5.190 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 14 and name HE ) (resid 38 and name HH2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 62 and name HD1# ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 85 and name HG1# ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 62 and name HD2# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 324 and name HG1 ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 61 and name HB# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 62 and name HD2# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 324 and name HG1 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 327 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 85 and name HG1# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 81 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 81 and name HB# ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 62 and name HD1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 62 and name HD2# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD2 ) (resid 38 and name HH2 ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD2 ) (resid 38 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 56 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 52 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HG1 ) (resid 38 and name HZ2 ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD1 ) (resid 38 and name HH2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 56 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 52 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 35 and name HA ) (resid 38 and name HZ3 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD2# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD1# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 10 and name HB2 ) (resid 38 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 22 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD1# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 27 and name HB# ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 22 and name HG2# ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD2# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HB2 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HE1 ) (resid 19 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 30 and name HB2 ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 19 and name HG# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 361 and name HB# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 31 and name HG ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD1# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 30 and name HB2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 27 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 31 and name HG ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 35 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD2# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD1# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 34 and name HB2 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD2# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD1# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 31 and name HG ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HB2 ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD2# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 38 and name HE3 ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 318 and name HE# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 52 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 358 and name HE# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 17 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 66 and name HD1# ) (resid 318 and name HD# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 49 and name HE# ) (resid 346 and name HA ) 0.000 0.000 3.460 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HN ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HB# ) 0.000 0.000 3.510 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 358 and name HE# ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 318 and name HD# ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HG ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HB# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HG1 ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HE# ) 0.000 0.000 4.550 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HE3 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 353 and name HD1# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 313 and name HZ ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 332 and name HA ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 336 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HG ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 361 and name HB# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HD# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 361 and name HB# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 362 and name HG ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HB1 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HB2 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HG ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HA ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 361 and name HB# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HD2 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 358 and name HZ ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE21 ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB2 ) (resid 385 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 358 and name HB2 ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HG1 ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 353 and name HD2# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 353 and name HD2# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 353 and name HD1# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 316 and name HB1 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 317 and name HA ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG2 ) (resid 382 and name HA ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 382 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 385 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HA ) (resid 312 and name HD# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 319 and name HA ) (resid 319 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 322 and name HA ) (resid 322 and name HG2# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 322 and name HA ) (resid 322 and name HB ) 0.000 0.000 2.560 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 328 and name HG ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 331 and name HB1 ) (resid 331 and name HD2# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HA ) (resid 334 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HA ) (resid 334 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HB2 ) (resid 334 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 336 and name HD2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 343 and name HA ) (resid 343 and name HG1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 346 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 347 and name HA ) (resid 347 and name HG2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 348 and name HA ) (resid 348 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 350 and name HB# ) (resid 350 and name HG ) 0.000 0.000 2.830 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 351 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 351 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 352 and name HG ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 352 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 352 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HB1 ) (resid 353 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 354 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 356 and name HA ) (resid 356 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 359 and name HD1# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB2 ) (resid 359 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB2 ) (resid 359 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 365 and name HB# ) (resid 365 and name HG# ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 370 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 371 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 375 and name HA ) (resid 380 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB1 ) (resid 380 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 380 and name HA ) (resid 380 and name HG1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HA ) (resid 380 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HB1 ) (resid 384 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 384 and name HB1 ) (resid 384 and name HD1# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 385 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 388 and name HA ) (resid 388 and name HG ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 390 and name HA ) (resid 390 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 390 and name HA ) (resid 390 and name HD# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HB ) (resid 366 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 367 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 343 and name HA ) (resid 343 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 354 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 349 and name HG2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 311 and name HD2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 311 and name HG ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 311 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 350 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HA ) (resid 353 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HA ) (resid 353 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HA ) (resid 353 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 355 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HA ) (resid 355 and name HD2# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HA ) (resid 355 and name HD1# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 359 and name HD2# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 384 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 384 and name HA ) (resid 384 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HB2 ) (resid 384 and name HD2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HA ) (resid 362 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HA ) (resid 362 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 388 and name HA ) (resid 388 and name HD1# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 388 and name HA ) (resid 388 and name HD2# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 310 and name HD1 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 310 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HA ) (resid 312 and name HG# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 314 and name HA ) (resid 314 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 341 and name HD1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 389 and name HA ) (resid 389 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 389 and name HA ) (resid 389 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 340 and name HA ) (resid 340 and name HD# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 340 and name HB2 ) (resid 340 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 374 and name HA ) (resid 374 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 374 and name HA ) (resid 374 and name HD2 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HA ) (resid 332 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HA ) (resid 332 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 330 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 330 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HA ) (resid 337 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HA ) (resid 337 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 333 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 333 and name HG1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HA ) (resid 347 and name HG1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HA ) (resid 365 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 379 and name HA ) (resid 379 and name HG2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 303 and name HB1 ) (resid 304 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 383 and name HA ) (resid 386 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 386 and name HB1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HB# ) (resid 386 and name HB1 ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HB# ) (resid 386 and name HB2 ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HA ) (resid 386 and name HB2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 305 and name HA1 ) (resid 308 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 305 and name HA1 ) (resid 308 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 304 and name HB1 ) (resid 308 and name HB# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 303 and name HA ) (resid 304 and name HD# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 303 and name HA ) (resid 304 and name HG# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 304 and name HG# ) (resid 308 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 304 and name HG# ) (resid 309 and name HB# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 303 and name HB2 ) (resid 304 and name HD# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 304 and name HD# ) (resid 305 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HD1 ) (resid 307 and name HN ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HD2 ) (resid 307 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 305 and name HN ) (resid 306 and name HD2 ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HG1 ) (resid 307 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HG2 ) (resid 307 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HA ) (resid 312 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HA ) (resid 312 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 309 and name HA ) (resid 312 and name HB# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 368 and name HA ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD2# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD1# ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 331 and name HG ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HB# ) (resid 327 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 324 and name HA ) (resid 327 and name HB# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 319 and name HG# ) (resid 327 and name HB# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG2# ) (resid 366 and name HG11 ) 0.000 0.000 3.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG2# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 366 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HB# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 382 and name HB# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 379 and name HA ) (resid 382 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HA ) (resid 382 and name HB# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 312 and name HB# ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 337 and name HB# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 306 and name HA ) (resid 309 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 338 and name HA ) 0.000 0.000 3.780 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 349 and name HE# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 341 and name HD1 ) (resid 349 and name HE# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 341 and name HA ) (resid 349 and name HE# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 345 and name HA ) (resid 349 and name HE# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 348 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HN ) (resid 349 and name HE# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 346 and name HN ) (resid 349 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 338 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 312 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HN ) (resid 309 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 382 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 382 and name HN ) (resid 382 and name HB# ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 328 and name HN ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HN ) (resid 327 and name HB# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 366 and name HG2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 366 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG2# ) (resid 370 and name HN ) 0.000 0.000 5.140 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG2# ) (resid 367 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 381 and name HB# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 381 and name HB# ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 381 and name HB# ) 0.000 0.000 3.680 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HB# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB2 ) (resid 381 and name HB# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG2 ) (resid 381 and name HB# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HD1 ) (resid 381 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 381 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 383 and name HB# ) (resid 384 and name HN ) 0.000 0.000 3.450 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HN ) (resid 383 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 329 and name HN ) (resid 329 and name HB# ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 321 and name HB# ) (resid 322 and name HN ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HG# ) (resid 321 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB1 ) (resid 361 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 360 and name HA1 ) (resid 361 and name HB# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 17 and name HA ) (resid 361 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 357 and name HE22 ) (resid 361 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 357 and name HE21 ) (resid 361 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 361 and name HB# ) (resid 362 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HN ) (resid 361 and name HB# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HN ) (resid 361 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 343 and name HN ) (resid 343 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 343 and name HG2# ) (resid 344 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 343 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HG1# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HG2# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 382 and name HA ) (resid 385 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 327 and name HB# ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 322 and name HN ) (resid 322 and name HG2# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HN ) (resid 322 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HA ) (resid 339 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 339 and name HD2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 308 and name HN ) (resid 308 and name HB# ) 0.000 0.000 3.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 364 and name HB2 ) (resid 368 and name HB# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 308 and name HB# ) (resid 312 and name HD# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 313 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 313 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD1 ) (resid 355 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD2 ) (resid 313 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB1 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 313 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 313 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 312 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB2 ) (resid 311 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HG2 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 328 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HA ) (resid 357 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HA ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HA ) (resid 360 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HB2 ) (resid 312 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HB2 ) (resid 329 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 388 and name HB1 ) (resid 389 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 388 and name HB2 ) (resid 389 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 355 and name HB2 ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB1 ) (resid 356 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB1 ) (resid 339 and name HD2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HE# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 339 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 339 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB1 ) (resid 339 and name HD1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HA ) (resid 339 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 339 and name HG ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 311 and name HG ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 311 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 311 and name HD1# ) (resid 312 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 311 and name HD2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 311 and name HD2# ) (resid 312 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 314 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HN ) (resid 312 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 312 and name HB# ) (resid 312 and name HD# ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB1 ) (resid 338 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 314 and name HD# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 314 and name HN ) (resid 314 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 314 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 314 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 314 and name HB# ) (resid 315 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE22 ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE21 ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HA ) (resid 316 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 314 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HA ) (resid 315 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HA ) (resid 315 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 316 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB1 ) (resid 317 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HA ) (resid 317 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HA ) (resid 367 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HB1 ) (resid 317 and name HD2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HB1 ) (resid 318 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HB# ) 0.000 0.000 4.690 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HN ) (resid 318 and name HB# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HA ) (resid 318 and name HE# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HA ) (resid 318 and name HD# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 318 and name HA ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 318 and name HA ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HG# ) (resid 322 and name HG2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 319 and name HB1 ) (resid 322 and name HG2# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 317 and name HB2 ) (resid 319 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 319 and name HG# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 319 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 319 and name HN ) (resid 319 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HG# ) (resid 322 and name HB ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HA ) (resid 326 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HA ) (resid 326 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HA ) (resid 321 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HB ) (resid 323 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 323 and name HA1 ) (resid 325 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 323 and name HA1 ) (resid 325 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB2 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB2 ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB1 ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB1 ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HD1 ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HD2 ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 323 and name HN ) (resid 324 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 324 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HG2 ) (resid 325 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB2 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 324 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB2 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 324 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HG1 ) (resid 325 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HD1 ) (resid 325 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 320 and name HA ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 320 and name HA ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HA ) (resid 323 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HA ) (resid 322 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HA ) (resid 320 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 320 and name HB# ) (resid 320 and name HG# ) 0.000 0.000 2.810 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 320 and name HG# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 320 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 320 and name HN ) (resid 320 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 320 and name HB# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HA ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HB2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 325 and name HG1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 325 and name HG2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HB# ) (resid 326 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 329 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HG1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HG1 ) (resid 326 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HG2 ) (resid 326 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HA ) (resid 329 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 326 and name HA ) (resid 326 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HA ) (resid 326 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG1 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HB1 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG1 ) (resid 330 and name HE21 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 326 and name HG1 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG2 ) (resid 330 and name HE21 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG2 ) (resid 330 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HA ) (resid 330 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HB2 ) (resid 327 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HB1 ) (resid 327 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 331 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HG ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 78 and name HA ) (resid 328 and name HD2# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HG ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 328 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HG ) (resid 329 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD1# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD1# ) (resid 329 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD2# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 81 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 328 and name HD2# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 329 and name HA ) (resid 332 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HB# ) (resid 330 and name HG2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HB2 ) (resid 331 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 330 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HG1 ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HG1 ) (resid 331 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HB1 ) (resid 331 and name HD1# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD2# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 331 and name HB1 ) 0.000 0.000 5.200 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HB1 ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HB2 ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 331 and name HA ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 331 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HG ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 331 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HN ) (resid 331 and name HG ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD1# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD2# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 331 and name HN ) (resid 331 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HG# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 329 and name HA ) (resid 332 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 329 and name HA ) (resid 332 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HA ) (resid 332 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HB# ) (resid 332 and name HD2 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HB# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 332 and name HB# ) (resid 332 and name HD1 ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HA ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HD1 ) (resid 333 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HD2 ) (resid 333 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HN ) (resid 332 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 332 and name HB# ) (resid 332 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 333 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 333 and name HG2 ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 332 and name HG# ) (resid 333 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD2# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 333 and name HN ) (resid 333 and name HG1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HE22 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HN ) (resid 333 and name HG2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HE21 ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG1 ) (resid 334 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD2# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 334 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 334 and name HD2# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HB1 ) (resid 334 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HB2 ) (resid 334 and name HD1# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HB1 ) (resid 334 and name HD2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HN ) (resid 334 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD1# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HA ) (resid 337 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 334 and name HB2 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 334 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HB2 ) (resid 335 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 334 and name HB1 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 334 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HB1 ) (resid 335 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HN ) (resid 334 and name HG ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HG ) (resid 335 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD2# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB1 ) (resid 335 and name HA ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HA ) (resid 335 and name HB1 ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 335 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HB1 ) (resid 336 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HN ) (resid 335 and name HB1 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HA ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 335 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HB2 ) (resid 336 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HA ) (resid 338 and name HB1 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 335 and name HB2 ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 335 and name HB1 ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 336 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HB# ) (resid 336 and name HD2 ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HB# ) (resid 336 and name HG1 ) 0.000 0.000 2.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HB# ) (resid 336 and name HD1 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 336 and name HD1 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 336 and name HD2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 336 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HN ) (resid 336 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HN ) (resid 336 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HG2 ) (resid 340 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HD1 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HD2 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HN ) (resid 336 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HG1 ) (resid 340 and name HN ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HG2 ) (resid 338 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HN ) (resid 337 and name HG2 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HG1 ) (resid 338 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HN ) (resid 337 and name HG1 ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 338 and name HB1 ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 338 and name HB2 ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HA ) (resid 338 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HB1 ) (resid 339 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 338 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HB2 ) (resid 339 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 340 and name HA ) (resid 340 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 340 and name HG# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 340 and name HB1 ) (resid 340 and name HD# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 341 and name HA ) (resid 344 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HG ) (resid 341 and name HD1 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HG2 ) (resid 341 and name HD1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB2 ) (resid 341 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HG2 ) (resid 341 and name HD2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HG ) (resid 341 and name HD2 ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 341 and name HD2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB1 ) (resid 341 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 341 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 340 and name HN ) (resid 341 and name HD2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 341 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 341 and name HA ) (resid 344 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 341 and name HG# ) (resid 342 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HG# ) (resid 366 and name HD1# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HD1# ) (resid 385 and name HA ) 0.000 0.000 5.170 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 366 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 342 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 342 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 342 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HA ) (resid 342 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HA ) (resid 342 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HG1 ) (resid 343 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 343 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 343 and name HN ) (resid 343 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HB1 ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD1 ) (resid 352 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD1 ) (resid 352 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD2 ) (resid 352 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HN ) (resid 344 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HB1 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HN ) (resid 344 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HN ) (resid 344 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD2 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HE1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB1 ) (resid 346 and name HE2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE2 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HB# ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 41 and name HB# ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HA ) (resid 346 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HA ) (resid 346 and name HE2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 41 and name HB# ) (resid 346 and name HD# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB1 ) (resid 347 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB2 ) (resid 347 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HN ) (resid 346 and name HE2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HD# ) (resid 347 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 349 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HG2 ) (resid 348 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 347 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 347 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HG1 ) (resid 348 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HA ) (resid 350 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HB1 ) (resid 348 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HB2 ) (resid 348 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 350 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 350 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HG1 ) (resid 349 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 349 and name HG2 ) (resid 349 and name HE# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HB2 ) (resid 349 and name HG2 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB1 ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HB1 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD1# ) (resid 349 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HB2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HA ) 0.000 0.000 5.340 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 352 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 349 and name HB2 ) (resid 349 and name HE# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 349 and name HG2 ) (resid 350 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 348 and name HN ) (resid 349 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HG1 ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HB1 ) (resid 350 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HB2 ) (resid 350 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 349 and name HB1 ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 349 and name HB2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HB# ) (resid 353 and name HB1 ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB2 ) (resid 350 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 350 and name HB# ) (resid 351 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HN ) (resid 350 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 350 and name HB# ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 352 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HN ) (resid 350 and name HG ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 354 and name HG1# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 352 and name HB2 ) (resid 352 and name HD1# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 352 and name HB2 ) (resid 352 and name HD2# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD2 ) (resid 352 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 352 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 352 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HG ) (resid 353 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 352 and name HD2# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 352 and name HD1# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HB1 ) (resid 353 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 356 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD2# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD2# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HN ) (resid 353 and name HD2# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HD2# ) (resid 354 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HN ) (resid 353 and name HD1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HD1# ) (resid 354 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 353 and name HG ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HG ) (resid 354 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 353 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HB2 ) (resid 354 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 353 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HB1 ) (resid 354 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HB1 ) (resid 353 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 353 and name HG ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 353 and name HB1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 354 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 32 and name HG# ) (resid 354 and name HG2# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 354 and name HG2# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD2 ) (resid 354 and name HG2# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 354 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 354 and name HA ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HA ) (resid 357 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HA ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 354 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG2# ) (resid 355 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG2# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG1# ) (resid 355 and name HN ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 354 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 355 and name HD2# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 355 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HA ) (resid 358 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 355 and name HD1# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 355 and name HD2# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 353 and name HA ) (resid 356 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 356 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 356 and name HB# ) (resid 357 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 358 and name HA ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HA ) (resid 361 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 358 and name HB2 ) 0.000 0.000 4.930 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HB2 ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 358 and name HA ) (resid 361 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HB2 ) (resid 359 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HB1 ) (resid 359 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB1 ) (resid 359 and name HD2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB1 ) (resid 359 and name HD1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 367 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 367 and name HG1 ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 375 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 375 and name HD2 ) 0.000 0.000 4.840 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HA ) (resid 359 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB1 ) (resid 360 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 359 and name HG ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 360 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 381 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 359 and name HD2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 359 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE22 ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE22 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 361 and name HB# ) (resid 362 and name HG ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HG1# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 362 and name HG ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 363 and name HD2 ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 362 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HA ) (resid 363 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HA ) (resid 367 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 362 and name HD2# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 361 and name HN ) (resid 362 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 361 and name HN ) (resid 362 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 362 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 362 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HA ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HB ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HD1# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HG11 ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HB ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HG12 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HG1 ) (resid 366 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HG1 ) (resid 366 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HG2 ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 363 and name HD1 ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 363 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 363 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD2 ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 363 and name HG2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 368 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 367 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HD2 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HD1 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HA ) (resid 364 and name HD2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HA ) (resid 364 and name HD1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 368 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 365 and name HN ) (resid 365 and name HG# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 365 and name HB# ) (resid 366 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HB2 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HG# ) (resid 366 and name HB ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HB ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HB ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HG2# ) 0.000 0.000 3.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HA ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 366 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 366 and name HD1# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 366 and name HD1# ) (resid 367 and name HN ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 366 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG12 ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 366 and name HG11 ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG11 ) (resid 367 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HB ) (resid 367 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 368 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG2# ) (resid 367 and name HA ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HB2 ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HB2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 367 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 369 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 367 and name HB1 ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB2 ) (resid 368 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HA ) (resid 369 and name HG1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HA ) (resid 369 and name HG2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HG2 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HG1 ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HA ) (resid 369 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 369 and name HN ) (resid 369 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 369 and name HN ) (resid 369 and name HG1 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HB1 ) (resid 370 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HB2 ) (resid 370 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HA ) (resid 370 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HN ) (resid 370 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HN ) (resid 370 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 371 and name HN ) 0.000 0.000 3.900 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HN ) (resid 370 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 373 and name HN ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 384 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 373 and name HG# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 370 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 370 and name HG# ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 367 and name HG1 ) (resid 370 and name HG# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 370 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 370 and name HB ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 371 and name HB# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 371 and name HN ) (resid 371 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 371 and name HN ) (resid 371 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 372 and name HA# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 373 and name HB# ) (resid 375 and name HD2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HG# ) (resid 384 and name HD1# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HN ) (resid 373 and name HB# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 374 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 374 and name HA ) (resid 374 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 374 and name HN ) (resid 374 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 375 and name HD2 ) (resid 384 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HD2 ) (resid 381 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG1 ) (resid 384 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB2 ) (resid 384 and name HD2# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB1 ) (resid 384 and name HD2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB1 ) (resid 377 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB1 ) (resid 381 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HN ) (resid 375 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HN ) (resid 375 and name HD2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 374 and name HN ) (resid 375 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HA ) (resid 376 and name HA1 ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB1 ) (resid 378 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB2 ) (resid 378 and name HD1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB1 ) (resid 378 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB1 ) (resid 378 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HA ) (resid 381 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HB1 ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB1 ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB2 ) (resid 378 and name HD2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HA ) (resid 378 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HA ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG1# ) (resid 378 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 378 and name HG1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG2# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG1# ) (resid 378 and name HG1 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HB1 ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 378 and name HB2 ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HA ) (resid 380 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HA ) (resid 381 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HA ) (resid 382 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HG1 ) (resid 379 and name HN ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 378 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HD2 ) (resid 379 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 378 and name HD1 ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HG1 ) (resid 380 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 379 and name HG1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HG2 ) (resid 380 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 379 and name HG2 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HB1 ) (resid 380 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HB2 ) (resid 380 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 379 and name HB2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HG2 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 379 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HG1 ) (resid 382 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 379 and name HG2 ) (resid 382 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 379 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HN ) (resid 380 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 380 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 375 and name HA ) (resid 380 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 380 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HA ) (resid 380 and name HG2 ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HB# ) (resid 384 and name HD2# ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 380 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 382 and name HA ) (resid 385 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG1 ) (resid 381 and name HA ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 382 and name HA ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HB1 ) (resid 385 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HB2 ) (resid 385 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HE22 ) (resid 384 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HE22 ) (resid 384 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 384 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 384 and name HB2 ) (resid 384 and name HD1# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HB# ) (resid 384 and name HD2# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HG# ) (resid 384 and name HD2# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HB# ) (resid 384 and name HD1# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HD1 ) (resid 384 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 375 and name HD1 ) (resid 384 and name HD1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 384 and name HD1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HG ) (resid 385 and name HG1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 385 and name HG1# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 385 and name HB ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HN ) (resid 385 and name HB ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG2# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG2# ) (resid 388 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HN ) (resid 385 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HB2 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HD2# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 388 and name HG ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD1# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD2# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 389 and name HB# ) (resid 389 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HD# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 386 and name HA ) (resid 389 and name HD# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 20 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 386 and name HA ) (resid 389 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 386 and name HA ) (resid 389 and name HG1 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 389 and name HA ) (resid 389 and name HG1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HA ) (resid 389 and name HG2 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 389 and name HD# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 386 and name HN ) (resid 389 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 389 and name HN ) (resid 389 and name HG1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 389 and name HN ) (resid 389 and name HG2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 390 and name HB1 ) (resid 390 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 391 and name HA ) (resid 392 and name HD1 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 391 and name HA ) (resid 392 and name HD2 ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HG2 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HG2 ) (resid 370 and name HG# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 367 and name HG2 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HA ) (resid 371 and name HG# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HG1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HG2 ) (resid 368 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 367 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG1# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG1# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 335 and name HA ) (resid 338 and name HE3 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HG1 ) (resid 368 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HB2 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HA ) (resid 310 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HN ) (resid 307 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 368 and name HB# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB2 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HZ2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 310 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 328 and name HA ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD2# ) (resid 356 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB2 ) (resid 314 and name HN ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 314 and name HD# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HG# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 380 and name HG1 ) (resid 381 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 336 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HB2 ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG1 ) (resid 327 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG2 ) (resid 327 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG1 ) (resid 330 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HB1 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HB2 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 333 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HB1 ) (resid 331 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 334 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 331 and name HB1 ) 0.000 0.000 5.200 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HA ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 335 and name HB2 ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 334 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 334 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 384 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 334 and name HB1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 384 and name HB1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 334 and name HB2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD1# ) 0.000 0.000 4.590 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HG ) (resid 349 and name HE# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD2# ) (resid 349 and name HE# ) 0.000 0.000 3.900 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HG11 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 354 and name HB ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HB# ) (resid 337 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HN ) (resid 336 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 336 and name HB# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 355 and name HA ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HA ) (resid 358 and name HB1 ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HB# ) (resid 338 and name HN ) 0.000 0.000 4.160 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HA ) (resid 350 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 348 and name HA ) (resid 351 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 349 and name HE# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 355 and name HB1 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 352 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 352 and name HB2 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HD2# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HD1# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 354 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HA ) (resid 357 and name HB1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HA ) (resid 357 and name HB2 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD1# ) (resid 356 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HA ) (resid 359 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HN ) (resid 356 and name HG# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD1# ) (resid 357 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD2# ) (resid 357 and name HA ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HG2 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 358 and name HA ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HA ) (resid 359 and name HB1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HG ) (resid 360 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 359 and name HG ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HG2# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HD1# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 364 and name HG2 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HG1 ) (resid 365 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HB1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HG12 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG12 ) 0.000 0.000 5.250 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HG# ) (resid 366 and name HG11 ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD1 ) (resid 366 and name HG11 ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 367 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 367 and name HB1 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HN ) (resid 369 and name HG2 ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HG2 ) (resid 370 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HG1 ) (resid 370 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 373 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 368 and name HA ) (resid 371 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 373 and name HA ) (resid 373 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 348 and name HB# ) (resid 349 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 348 and name HN ) (resid 348 and name HB# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 345 and name HN ) (resid 348 and name HB# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HG2 ) (resid 369 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 374 and name HG# ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HD1 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 374 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 374 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD1 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD2 ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG2# ) (resid 378 and name HG2 ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HG2 ) (resid 384 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 382 and name HA ) (resid 385 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HA ) (resid 386 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HG ) (resid 385 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HD1# ) (resid 385 and name HN ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HD2# ) (resid 385 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HA ) (resid 384 and name HD2# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 385 and name HB ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HG ) (resid 385 and name HG2# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 390 and name HB2 ) (resid 390 and name HD# ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 380 and name HA ) (resid 383 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 357 and name HB2 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HB1 ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HA ) (resid 368 and name HB# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 309 and name HN ) (resid 310 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 311 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 312 and name HN ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HA ) (resid 310 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HA ) (resid 311 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HN ) (resid 313 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 313 and name HN ) (resid 314 and name HN ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 314 and name HN ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HN ) (resid 315 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 315 and name HN ) (resid 316 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HN ) (resid 317 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 317 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 319 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 321 and name HN ) (resid 322 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HN ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 327 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 328 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 327 and name HN ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 329 and name HN ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HN ) (resid 328 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HN ) (resid 330 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HE21 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 328 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 328 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 330 and name HE21 ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HN ) (resid 338 and name HN ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HN ) (resid 336 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HN ) (resid 336 and name HN ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 335 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 331 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HN ) (resid 333 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HA ) (resid 333 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HA ) (resid 337 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HN ) (resid 337 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HN ) (resid 366 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HN ) (resid 339 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HN ) (resid 338 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HN ) (resid 338 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HN ) (resid 369 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 366 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HB# ) (resid 369 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HG# ) (resid 366 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HD2 ) (resid 366 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 363 and name HB2 ) (resid 366 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HA ) (resid 338 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HG1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HE22 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HE21 ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HN ) (resid 337 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 337 and name HB# ) (resid 337 and name HE21 ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HB# ) (resid 337 and name HE22 ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 366 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HN ) (resid 340 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 340 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HN ) (resid 340 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 343 and name HN ) (resid 344 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 341 and name HD2 ) (resid 344 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 340 and name HN ) (resid 342 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 344 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 343 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 341 and name HD2 ) (resid 342 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 341 and name HD1 ) (resid 342 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 340 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HA ) (resid 339 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HN ) (resid 349 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HN ) (resid 345 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HN ) (resid 348 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HN ) (resid 346 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HN ) (resid 347 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 348 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 349 and name HN ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HB2 ) (resid 347 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HB1 ) (resid 347 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 348 and name HN ) (resid 349 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HN ) (resid 350 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HN ) (resid 351 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HN ) (resid 351 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HN ) (resid 353 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HN ) (resid 352 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 354 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 353 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HN ) (resid 354 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 355 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HN ) (resid 354 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 354 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 354 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 348 and name HA ) (resid 352 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 352 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HA ) (resid 329 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HA ) (resid 330 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HN ) (resid 313 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 323 and name HN ) (resid 326 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 356 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HN ) (resid 357 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 356 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 356 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HN ) (resid 358 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HA ) (resid 356 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HN ) (resid 378 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HN ) (resid 358 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HA ) (resid 357 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HN ) (resid 359 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 360 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HN ) (resid 361 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HN ) (resid 358 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 358 and name HN ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HN ) (resid 358 and name HB1 ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 361 and name HN ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 359 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HE22 ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HE21 ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 361 and name HN ) (resid 362 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 367 and name HN ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HA1 ) (resid 367 and name HE21 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 362 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HN ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 368 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 355 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 378 and name HD1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 358 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 367 and name HE21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 364 and name HA ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HA ) (resid 368 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 373 and name HE22 ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 373 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HN ) (resid 374 and name HN ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 372 and name HN ) (resid 373 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HN ) (resid 372 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 374 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 374 and name HN ) (resid 375 and name HD1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HA ) (resid 373 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HA ) (resid 373 and name HE21 ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HA ) (resid 371 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 371 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HA ) (resid 372 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HA ) (resid 373 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HN ) (resid 385 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 382 and name HN ) (resid 383 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HN ) (resid 381 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 380 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 377 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HN ) (resid 380 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HA ) (resid 379 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HA ) (resid 377 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 377 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 381 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HN ) (resid 382 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HN ) (resid 381 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HA ) (resid 380 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HN ) (resid 384 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HA ) (resid 383 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HA ) (resid 383 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 385 and name HN ) 0.000 0.000 5.280 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 385 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 384 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 390 and name HN ) (resid 391 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 389 and name HN ) (resid 390 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 387 and name HN ) (resid 388 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 389 and name HN ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HN ) (resid 388 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HN ) (resid 387 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HN ) (resid 386 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HA ) (resid 389 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 389 and name HN ) (resid 389 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 388 and name HN ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HA ) (resid 387 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 387 and name HN ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 382 and name HA ) (resid 386 and name HN ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 386 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HN ) (resid 371 and name HN ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 305 and name HN ) (resid 306 and name HD1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 303 and name HB2 ) (resid 305 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 303 and name HB1 ) (resid 305 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 305 and name HN ) (resid 308 and name HB# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 338 and name HD1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HE ) (resid 338 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HA ) (resid 310 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HN ) (resid 312 and name HD# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 312 and name HN ) (resid 312 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 311 and name HG ) (resid 312 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HB1 ) (resid 312 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 313 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HB# ) (resid 313 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 313 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 308 and name HA ) (resid 311 and name HN ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 311 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 311 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HG1 ) (resid 311 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HN ) (resid 338 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HN ) (resid 312 and name HD# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 308 and name HB# ) (resid 309 and name HN ) 0.000 0.000 3.720 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HB2 ) (resid 308 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 310 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 310 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 310 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HN ) (resid 370 and name HG# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 307 and name HN ) (resid 307 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HN ) (resid 307 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HN ) (resid 307 and name HB1 ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HA ) (resid 370 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HA ) (resid 309 and name HN ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB1 ) (resid 314 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HA ) (resid 314 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HN ) (resid 314 and name HG# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 339 and name HD1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 312 and name HA ) (resid 315 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 315 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 315 and name HN ) (resid 315 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HG# ) (resid 315 and name HN ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 359 and name HB2 ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HA ) (resid 316 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HN ) (resid 316 and name HB1 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 315 and name HB1 ) (resid 316 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 315 and name HB2 ) (resid 316 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HN ) (resid 316 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB2 ) (resid 317 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 317 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HB2 ) (resid 318 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 318 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 319 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HB# ) (resid 319 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HN ) (resid 319 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 319 and name HN ) (resid 319 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HN ) (resid 386 and name HB2 ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HB ) (resid 386 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG2# ) (resid 386 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG1# ) (resid 386 and name HN ) 0.000 0.000 4.590 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HB# ) (resid 321 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HG# ) (resid 321 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 321 and name HN ) (resid 321 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 319 and name HG# ) (resid 322 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HB2 ) (resid 322 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HB1 ) (resid 322 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HB2 ) (resid 323 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 319 and name HG# ) (resid 323 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 320 and name HG# ) (resid 323 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 321 and name HB# ) (resid 323 and name HN ) 0.000 0.000 4.560 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 323 and name HN ) 0.000 0.000 4.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HD2 ) (resid 325 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HG2 ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 328 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 325 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HA ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE22 ) 0.000 0.000 4.400 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 326 and name HG2 ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 326 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 326 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 329 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HN ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 83 and name HA ) (resid 325 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 327 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 327 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HA ) (resid 327 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HA ) (resid 328 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 328 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 328 and name HG ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 328 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 328 and name HD1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 327 and name HN ) (resid 327 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 327 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HB1 ) (resid 329 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD2# ) (resid 329 and name HN ) 0.000 0.000 5.180 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 330 and name HG2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 330 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 330 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HB# ) (resid 330 and name HN ) 0.000 0.000 3.470 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HB2 ) (resid 330 and name HE21 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HB1 ) (resid 330 and name HE21 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HB# ) (resid 330 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 330 and name HE21 ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HB1 ) (resid 330 and name HE22 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HB# ) (resid 330 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 330 and name HE22 ) 0.000 0.000 5.310 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HN ) (resid 331 and name HB2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HB# ) (resid 331 and name HN ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HN ) (resid 331 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 330 and name HG2 ) (resid 331 and name HN ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HN ) (resid 332 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 331 and name HB1 ) (resid 332 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG2# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HD1# ) (resid 332 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 331 and name HD2# ) (resid 332 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HN ) (resid 333 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 332 and name HB# ) (resid 333 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HG# ) (resid 333 and name HN ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HN ) (resid 335 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HN ) (resid 334 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HN ) (resid 334 and name HD2# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 333 and name HB# ) (resid 334 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HA ) (resid 382 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 382 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HB# ) (resid 382 and name HN ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HB1 ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 340 and name HN ) (resid 341 and name HD1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HB# ) (resid 340 and name HN ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB2 ) (resid 340 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HB1 ) (resid 340 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD2# ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD1# ) (resid 340 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HG ) (resid 340 and name HN ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HG2 ) (resid 342 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 349 and name HE# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 342 and name HG2 ) (resid 343 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HB# ) (resid 343 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 343 and name HB ) (resid 344 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 343 and name HG1# ) (resid 344 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 343 and name HN ) (resid 343 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD1 ) (resid 345 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HN ) (resid 348 and name HG# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 344 and name HB2 ) (resid 345 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HN ) (resid 346 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HN ) (resid 346 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 348 and name HN ) (resid 348 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 349 and name HN ) (resid 349 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HN ) (resid 349 and name HE# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 350 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 352 and name HB1 ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 352 and name HD1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HD2# ) (resid 353 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 352 and name HB2 ) (resid 353 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HN ) (resid 353 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 361 and name HN ) (resid 361 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 361 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 378 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 354 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 378 and name HG1 ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HB ) (resid 355 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 355 and name HB2 ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HN ) (resid 367 and name HB2 ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HN ) (resid 356 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 355 and name HG ) (resid 356 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB2 ) (resid 356 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 357 and name HN ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HN ) (resid 357 and name HG2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 358 and name HN ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HB1 ) (resid 359 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB2 ) (resid 360 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 360 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 367 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 367 and name HB2 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 362 and name HD1# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 363 and name HA ) (resid 365 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 365 and name HN ) (resid 365 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HE21 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HE21 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HE21 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 367 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB2 ) (resid 367 and name HE22 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB1 ) (resid 367 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB2 ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HN ) (resid 368 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 367 and name HB1 ) (resid 368 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HB# ) (resid 371 and name HE21 ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 368 and name HB# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HB# ) (resid 372 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HG# ) (resid 372 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 371 and name HB# ) (resid 371 and name HE22 ) 0.000 0.000 5.080 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HE22 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HN ) (resid 373 and name HG# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HE21 ) (resid 384 and name HD1# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 373 and name HG# ) (resid 374 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HB# ) (resid 374 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 374 and name HN ) (resid 384 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 376 and name HN ) (resid 380 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG2 ) (resid 376 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG1 ) (resid 376 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HN ) (resid 380 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HN ) (resid 380 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB2 ) (resid 377 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HG1 ) (resid 377 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HN ) (resid 381 and name HB# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD1# ) (resid 377 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 379 and name HN ) (resid 379 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HN ) (resid 384 and name HD2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 380 and name HG2 ) (resid 381 and name HN ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 380 and name HB# ) (resid 381 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 375 and name HB2 ) (resid 381 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 381 and name HN ) (resid 381 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD1# ) (resid 381 and name HN ) 0.000 0.000 5.480 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD1# ) (resid 381 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HN ) (resid 386 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 383 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 382 and name HB# ) (resid 383 and name HN ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 389 and name HN ) (resid 389 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HD1# ) (resid 389 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HN ) (resid 384 and name HB1 ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HN ) (resid 384 and name HD2# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 385 and name HN ) (resid 385 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD1# ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD2# ) (resid 385 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 383 and name HB# ) (resid 387 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HG ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HB1 ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG1# ) (resid 388 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 391 and name HN ) (resid 391 and name HG# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 390 and name HG# ) (resid 391 and name HN ) 0.000 0.000 5.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 390 and name HN ) (resid 390 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HD1# ) (resid 390 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD2# ) (resid 371 and name HE21 ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HB# ) (resid 314 and name HE ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HA ) (resid 314 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE1 ) (resid 352 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HN ) (resid 360 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 329 and name HN ) (resid 331 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 326 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HN ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HN ) (resid 318 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HN ) (resid 319 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HA ) (resid 337 and name HE21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HA ) (resid 337 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HB2 ) (resid 387 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HN ) (resid 386 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HB1 ) (resid 308 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HN ) (resid 352 and name HN ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB2 ) (resid 310 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 330 and name HN ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HA ) (resid 330 and name HE22 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG2 ) (resid 334 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 336 and name HN ) (resid 336 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 373 and name HB# ) (resid 373 and name HE21 ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 384 and name HN ) (resid 384 and name HG ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 386 and name HB1 ) (resid 387 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HN ) (resid 349 and name HB1 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HN ) (resid 349 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 353 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 359 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 367 and name HE22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HN ) (resid 370 and name HN ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 369 and name HD# ) (resid 370 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 370 and name HB ) (resid 371 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD2# ) (resid 377 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HB1 ) (resid 338 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB2 ) (resid 380 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB1 ) (resid 380 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HN ) (resid 362 and name HN ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 324 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 324 and name HA ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 318 and name HE# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 338 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HA ) (resid 338 and name HD1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 319 and name HN ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 318 and name HD# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HN ) (resid 318 and name HD# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 327 and name HA ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 317 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 328 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HA ) (resid 316 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 316 and name HE# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 57 and name HN ) (resid 313 and name HZ ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HZ ) (resid 335 and name HN ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HA ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 313 and name HE# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 335 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HN ) (resid 313 and name HE# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 313 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 358 and name HA ) (resid 358 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HA ) (resid 358 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HA ) (resid 358 and name HZ ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 382 and name HA ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 353 and name HA ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 353 and name HA ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 358 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 382 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 314 and name HE ) (resid 338 and name HH2 ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 358 and name HD# ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD1# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD2# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 358 and name HE# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 361 and name HB# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG1# ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD1# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD2# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB2 ) (resid 358 and name HZ ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 358 and name HZ ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 358 and name HZ ) 0.000 0.000 4.800 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 382 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 381 and name HB# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 381 and name HB# ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG2# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD2# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD2 ) (resid 338 and name HH2 ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD2 ) (resid 338 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HZ2 ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 356 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HB1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HB2 ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HZ2 ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 352 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 310 and name HG1 ) (resid 338 and name HZ2 ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD1 ) (resid 338 and name HH2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 356 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 352 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HH2 ) 0.000 0.000 4.520 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HE3 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 335 and name HA ) (resid 338 and name HZ3 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 338 and name HZ3 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 338 and name HZ3 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD2# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HB1 ) (resid 338 and name HD1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 338 and name HD1 ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD2# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD1# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 310 and name HB2 ) (resid 338 and name HD1 ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HE# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 322 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 318 and name HE# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 318 and name HE# ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 322 and name HG2# ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD1# ) (resid 318 and name HD# ) 0.000 0.000 4.990 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 317 and name HB1 ) (resid 317 and name HE1 ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HB2 ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HE1 ) (resid 319 and name HB1 ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 330 and name HB2 ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 319 and name HG# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 327 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 316 and name HE# ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 331 and name HG ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD1# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 330 and name HB2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 316 and name HD# ) 0.000 0.000 3.390 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 331 and name HG ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HZ ) (resid 335 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD2# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD1# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 313 and name HZ ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HG ) (resid 313 and name HZ ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 331 and name HB1 ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD1# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 331 and name HG ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 335 and name HB1 ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 335 and name HB2 ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD2# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 317 and name HN ) (resid 317 and name HD2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 338 and name HE3 ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 358 and name HD# ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 317 and name HB2 ) (resid 317 and name HD2 ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HB1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 352 and name HB2 ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 318 and name HE# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 317 and name HD2 ) (resid 319 and name HB2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 370 and name HG# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 318 and name HD# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 349 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HB# ) (resid 382 and name HB# ) 0.000 0.000 3.510 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 327 and name HB# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 379 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HA ) (resid 361 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HG ) (resid 339 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD1# ) (resid 339 and name HD2# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 354 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HD2# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 354 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 354 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 350 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 350 and name HB# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HB2 ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 378 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD1# ) (resid 353 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD2# ) (resid 353 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD1# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 339 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD2# ) (resid 339 and name HD1# ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD1# ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD1# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 331 and name HD1# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HE# ) 0.000 0.000 4.190 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HG ) (resid 318 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HE# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 318 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB1 ) (resid 318 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HB2 ) (resid 318 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HG ) (resid 318 and name HD# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD2 ) (resid 318 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 62 and name HA ) (resid 318 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 318 and name HB# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD2 ) (resid 354 and name HG1# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 318 and name HD# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 63 and name HD1 ) (resid 318 and name HD# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD2# ) (resid 382 and name HB# ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 78 and name HA ) (resid 328 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 331 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 18 and name HN ) (resid 361 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 324 and name HG2 ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 324 and name HG1 ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HG2 ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HG1 ) 0.000 0.000 3.630 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 85 and name HB ) (resid 324 and name HG1 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 386 and name HB2 ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 3 and name HB# ) (resid 4 and name HD# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 3 and name HB# ) (resid 6 and name HD1 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 5 and name HA# ) (resid 6 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 5 and name HA# ) (resid 8 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 6 and name HB# ) (resid 9 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HB# ) (resid 10 and name HB2 ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HB# ) (resid 52 and name HD# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 6 and name HG# ) (resid 38 and name HD1 ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 8 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 8 and name HA ) (resid 11 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 8 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 9 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 9 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 3.990 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 10 and name HD1 ) (resid 52 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 11 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 2.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 11 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 12 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 12 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HB2 ) (resid 34 and name HD# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 28 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 354 and name HG# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HE# ) (resid 357 and name HB# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 31 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 13 and name HZ ) (resid 357 and name HB# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 14 and name HG# ) (resid 357 and name HE2# ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 16 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB2 ) (resid 31 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB2 ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB1 ) (resid 31 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HB1 ) (resid 34 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 31 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 16 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 17 and name HN ) (resid 31 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 18 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 24 and name HB# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 18 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 24 and name HB# ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 18 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 22 and name HA ) (resid 26 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 22 and name HG2# ) (resid 30 and name HE2# ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 23 and name HA# ) (resid 25 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 358 and name HD# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 358 and name HE# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 382 and name HA ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 382 and name HB# ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 383 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 385 and name HB ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 24 and name HB# ) (resid 385 and name HG# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG2 ) (resid 385 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 24 and name HG1 ) (resid 385 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 24 and name HD2 ) (resid 25 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HD2 ) (resid 385 and name HG# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 24 and name HD1 ) (resid 25 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 24 and name HD1 ) (resid 385 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 25 and name HE2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 28 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 25 and name HN ) (resid 385 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 25 and name HE2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HA ) (resid 28 and name HD# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 25 and name HB# ) (resid 25 and name HE2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 25 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HG# ) (resid 28 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 25 and name HG# ) (resid 382 and name HB# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE2# ) (resid 28 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE2# ) (resid 379 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE2# ) (resid 382 and name HA ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE2# ) (resid 382 and name HB# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 25 and name HE2# ) (resid 383 and name HB# ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 26 and name HN ) (resid 26 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 26 and name HB2 ) (resid 30 and name HE2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 26 and name HB1 ) (resid 30 and name HE2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG# ) (resid 27 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 26 and name HG# ) (resid 30 and name HE2# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 27 and name HA ) (resid 30 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD# ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 28 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 28 and name HD# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 31 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HG ) (resid 354 and name HG# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 31 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 31 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 31 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 31 and name HG ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 3.780 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 32 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 354 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.080 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 355 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 355 and name HA ) 0.000 0.000 5.370 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HB2 ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HD# ) 0.000 0.000 3.700 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HE# ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 358 and name HZ ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 359 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 378 and name HB1 ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 378 and name HG2 ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 379 and name HG2 ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 379 and name HG1 ) 0.000 0.000 3.970 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 4.300 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 382 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 382 and name HA ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 382 and name HB# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 28 and name HD# ) (resid 383 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 29 and name HB# ) (resid 30 and name HG# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 30 and name HN ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 30 and name HA ) (resid 30 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 30 and name HB1 ) (resid 34 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 30 and name HG# ) (resid 34 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB2 ) (resid 354 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 4.610 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 354 and name HA ) 0.000 0.000 4.630 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 357 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 357 and name HA ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 357 and name HB# ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 357 and name HG2 ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 357 and name HG1 ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 358 and name HN ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 358 and name HA ) 0.000 0.000 3.810 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 358 and name HB2 ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.550 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 358 and name HD# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 358 and name HE# ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 31 and name HD# ) (resid 361 and name HB# ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 32 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 32 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 5.090 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 32 and name HG# ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD# ) (resid 354 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 32 and name HD1 ) (resid 354 and name HG1# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG2 ) (resid 37 and name HG# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG1 ) (resid 34 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 33 and name HG1 ) (resid 37 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 34 and name HA ) (resid 37 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD# ) (resid 35 and name HN ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD# ) (resid 37 and name HN ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD# ) (resid 37 and name HG# ) 0.000 0.000 4.890 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD# ) (resid 37 and name HE21 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 34 and name HD# ) (resid 37 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 35 and name HN ) (resid 354 and name HG# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB2 ) (resid 353 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB2 ) (resid 354 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB1 ) (resid 353 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 35 and name HB1 ) (resid 354 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 36 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 36 and name HA ) (resid 350 and name HD# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 36 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 36 and name HG2 ) (resid 350 and name HD# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 36 and name HD2 ) (resid 350 and name HD# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 36 and name HD1 ) (resid 350 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 37 and name HN ) (resid 37 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 37 and name HA ) (resid 37 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 37 and name HG# ) (resid 38 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 38 and name HN ) (resid 39 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HD1 ) (resid 39 and name HD# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HD1 ) (resid 52 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 39 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE3 ) (resid 353 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HE1 ) (resid 39 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ3 ) (resid 39 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ3 ) (resid 353 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 39 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HZ2 ) (resid 353 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 39 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 38 and name HH2 ) (resid 353 and name HD# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HN ) (resid 39 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HA ) (resid 39 and name HD# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HA ) (resid 52 and name HD# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HB1 ) (resid 350 and name HD# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 49 and name HA ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 49 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 49 and name HE# ) 0.000 0.000 3.340 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 52 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 52 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 52 and name HB2 ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 52 and name HB1 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 52 and name HG ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 52 and name HD# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 350 and name HA ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 350 and name HB# ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 350 and name HG ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 350 and name HD# ) 0.000 0.000 2.890 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 353 and name HN ) 0.000 0.000 4.800 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 353 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 353 and name HG ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 353 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 39 and name HD# ) (resid 354 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 40 and name HN ) (resid 43 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 40 and name HN ) (resid 350 and name HD# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 40 and name HB2 ) (resid 44 and name HG# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 41 and name HA ) (resid 350 and name HD# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD2 ) (resid 350 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 41 and name HD1 ) (resid 350 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 42 and name HN ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 42 and name HG# ) (resid 43 and name HG# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 43 and name HG# ) (resid 44 and name HG# ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD# ) (resid 48 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD# ) (resid 49 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 44 and name HD# ) (resid 52 and name HD# ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 45 and name HA ) (resid 46 and name HE# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HB# ) (resid 47 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 45 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HA ) (resid 50 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB2 ) (resid 46 and name HE# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB2 ) (resid 50 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 46 and name HB1 ) (resid 50 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 46 and name HG# ) (resid 47 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HG# ) (resid 349 and name HE# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 46 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 46 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 46 and name HE# ) (resid 349 and name HE# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 47 and name HN ) (resid 50 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 49 and name HA ) (resid 52 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 49 and name HE# ) (resid 346 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 49 and name HE# ) (resid 346 and name HE# ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 53 and name HD# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HA ) (resid 339 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 50 and name HD# ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HB# ) (resid 339 and name HD# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HG ) (resid 339 and name HD# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 332 and name HB# ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 332 and name HG# ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 336 and name HA ) 0.000 0.000 3.490 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 336 and name HB# ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 336 and name HG2 ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 336 and name HD2 ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 336 and name HD1 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 339 and name HB1 ) 0.000 0.000 4.630 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 339 and name HD# ) 0.000 0.000 2.890 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 340 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 341 and name HA ) 0.000 0.000 4.570 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 341 and name HD2 ) 0.000 0.000 4.170 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 341 and name HD1 ) 0.000 0.000 3.450 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 50 and name HD# ) (resid 342 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 51 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 51 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 51 and name HB# ) (resid 54 and name HG# ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 51 and name HG# ) (resid 52 and name HD# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 52 and name HN ) (resid 52 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 52 and name HA ) (resid 52 and name HD# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HN ) (resid 339 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 53 and name HB1 ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 53 and name HG ) (resid 339 and name HD# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 56 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 57 and name HN ) 0.000 0.000 4.780 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 335 and name HB2 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 335 and name HB1 ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 338 and name HE3 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 338 and name HZ3 ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 338 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 338 and name HH2 ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 339 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 53 and name HD# ) (resid 353 and name HD# ) 0.000 0.000 2.810 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HN ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 57 and name HN ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 78 and name HA ) 0.000 0.000 5.040 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 78 and name HB2 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 78 and name HB1 ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 78 and name HG2 ) 0.000 0.000 4.020 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 78 and name HG1 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 313 and name HD# ) 0.000 0.000 4.550 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 313 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 328 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 328 and name HA ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 328 and name HB1 ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 328 and name HG ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 328 and name HD# ) 0.000 0.000 3.080 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 331 and name HB2 ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 331 and name HB1 ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 331 and name HD# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 332 and name HA ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 332 and name HD# ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG1# ) (resid 332 and name HD1 ) 0.000 0.000 6.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 335 and name HN ) 0.000 0.000 4.080 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 335 and name HB2 ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 335 and name HB1 ) 0.000 0.000 3.920 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 54 and name HG# ) (resid 336 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 55 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 55 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 55 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 56 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 58 and name HB1 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 76 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 76 and name HA1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 76 and name HA1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 77 and name HN ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 77 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 78 and name HA ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 78 and name HB2 ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 78 and name HB1 ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 78 and name HD2 ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 78 and name HD1 ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 80 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 81 and name HN ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 81 and name HB# ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 55 and name HD# ) (resid 82 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 56 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 57 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 57 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 57 and name HB# ) (resid 313 and name HE# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 57 and name HB# ) (resid 313 and name HZ ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG2 ) (resid 331 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 57 and name HG1 ) (resid 331 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE2# ) (resid 60 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE2# ) (resid 61 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 57 and name HE2# ) (resid 314 and name HG# ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HA ) (resid 331 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 328 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB2 ) (resid 331 and name HD# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB1 ) (resid 328 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HB1 ) (resid 331 and name HD# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 324 and name HB# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 328 and name HD# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.480 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 59 and name HD# ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 324 and name HB# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 328 and name HD# ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 58 and name HZ ) (resid 328 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 59 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 62 and name HD1# ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 67 and name HG1 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 71 and name HA ) 0.000 0.000 4.390 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 71 and name HE21 ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 76 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 78 and name HA ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 59 and name HD# ) (resid 81 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 61 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 62 and name HD2# ) (resid 324 and name HB# ) 0.000 0.000 4.750 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HN ) (resid 88 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 66 and name HA ) (resid 69 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 69 and name HB# ) (resid 69 and name HG# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 69 and name HB# ) (resid 88 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 69 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 3.070 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 69 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 70 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 77 and name HB# ) (resid 80 and name HB# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 78 and name HB1 ) (resid 328 and name HD# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 78 and name HG2 ) (resid 328 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 79 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG2 ) (resid 328 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 79 and name HG1 ) (resid 328 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 82 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 324 and name HB# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 82 and name HA ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 324 and name HB# ) 0.000 0.000 3.650 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HG# ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 3.150 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 83 and name HN ) (resid 324 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 83 and name HN ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 83 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 85 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 85 and name HB ) (resid 324 and name HB# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG1# ) (resid 324 and name HB# ) 0.000 0.000 4.280 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 85 and name HG2# ) (resid 324 and name HB# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 88 and name HN ) (resid 88 and name HD# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 88 and name HB# ) (resid 88 and name HD# ) 0.000 0.000 2.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 4.950 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 90 and name HB# ) (resid 90 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 91 and name HN ) (resid 91 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 91 and name HN ) (resid 92 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 303 and name HB# ) (resid 304 and name HD# ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 303 and name HB# ) (resid 306 and name HD1 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 305 and name HA# ) (resid 306 and name HG# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 305 and name HA# ) (resid 308 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 306 and name HB# ) (resid 309 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HB# ) (resid 310 and name HB2 ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HB# ) (resid 338 and name HD1 ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HB# ) (resid 352 and name HD# ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 306 and name HG# ) (resid 307 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 306 and name HG# ) (resid 338 and name HD1 ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 307 and name HN ) (resid 307 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 308 and name HN ) (resid 311 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 308 and name HA ) (resid 311 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 308 and name HA ) (resid 311 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 309 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 309 and name HB# ) (resid 334 and name HD# ) 0.000 0.000 3.990 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 310 and name HD1 ) (resid 352 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 311 and name HN ) (resid 311 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 311 and name HA ) (resid 311 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 311 and name HB# ) (resid 311 and name HD# ) 0.000 0.000 2.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 311 and name HB# ) (resid 312 and name HN ) 0.000 0.000 3.740 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 311 and name HD# ) (resid 314 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 312 and name HB# ) (resid 334 and name HD# ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 312 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 3.750 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 331 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HB2 ) (resid 334 and name HD# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 328 and name HD# ) 0.000 0.000 5.440 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 313 and name HZ ) (resid 331 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB2 ) (resid 331 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB2 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB1 ) (resid 331 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HB1 ) (resid 334 and name HD# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HD# ) (resid 334 and name HD# ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 331 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 316 and name HE# ) (resid 334 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 317 and name HN ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 318 and name HD# ) (resid 324 and name HB# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 318 and name HE# ) (resid 324 and name HB# ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 322 and name HA ) (resid 326 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 322 and name HA ) (resid 326 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 322 and name HG2# ) (resid 326 and name HG# ) 0.000 0.000 3.940 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 323 and name HA# ) (resid 325 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 324 and name HD2 ) (resid 325 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 324 and name HD1 ) (resid 325 and name HE2# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 325 and name HE2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HN ) (resid 328 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 325 and name HG# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 325 and name HE2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HA ) (resid 328 and name HD# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 325 and name HB# ) (resid 325 and name HE2# ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 325 and name HG# ) (resid 326 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 325 and name HG# ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 325 and name HE2# ) (resid 328 and name HD# ) 0.000 0.000 4.850 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 326 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 326 and name HN ) (resid 326 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 326 and name HB# ) (resid 330 and name HE21 ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HB# ) (resid 330 and name HE22 ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG# ) (resid 327 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG# ) (resid 330 and name HE21 ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 326 and name HG# ) (resid 330 and name HE22 ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 328 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 327 and name HB# ) (resid 331 and name HD# ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 328 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 328 and name HD# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HA ) (resid 331 and name HD# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HG ) (resid 331 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD# ) (resid 331 and name HN ) 0.000 0.000 5.300 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD# ) (resid 331 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD# ) (resid 331 and name HB1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD# ) (resid 331 and name HG ) 0.000 0.000 5.190 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD# ) (resid 331 and name HD# ) 0.000 0.000 3.780 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 328 and name HD# ) (resid 332 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 330 and name HN ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 330 and name HB1 ) (resid 334 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 330 and name HG2 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 330 and name HG1 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 331 and name HN ) (resid 331 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 331 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 334 and name HB# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 331 and name HA ) (resid 334 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 331 and name HD# ) (resid 332 and name HN ) 0.000 0.000 4.610 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 332 and name HN ) (resid 332 and name HD# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG2 ) (resid 337 and name HG# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG1 ) (resid 334 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 333 and name HG1 ) (resid 337 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 334 and name HN ) (resid 334 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 334 and name HA ) (resid 334 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 334 and name HA ) (resid 337 and name HG# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD# ) (resid 335 and name HN ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD# ) (resid 337 and name HN ) 0.000 0.000 5.330 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD# ) (resid 337 and name HG# ) 0.000 0.000 4.890 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD# ) (resid 337 and name HE21 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 334 and name HD# ) (resid 337 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HN ) (resid 337 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 337 and name HA ) (resid 337 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 337 and name HG# ) (resid 338 and name HN ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 337 and name HG# ) (resid 340 and name HG# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 338 and name HN ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HD1 ) (resid 339 and name HD# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HD1 ) (resid 352 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE3 ) (resid 339 and name HD# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HE1 ) (resid 339 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ3 ) (resid 339 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HZ2 ) (resid 339 and name HD# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 338 and name HH2 ) (resid 339 and name HD# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 339 and name HN ) (resid 339 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 339 and name HA ) (resid 339 and name HD# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 339 and name HA ) (resid 352 and name HD# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 349 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 349 and name HA ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 349 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 349 and name HE# ) 0.000 0.000 3.340 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 352 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 352 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 352 and name HB2 ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 352 and name HB1 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 352 and name HG ) 0.000 0.000 5.090 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 339 and name HD# ) (resid 352 and name HD# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 340 and name HN ) (resid 343 and name HG# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 340 and name HB2 ) (resid 344 and name HG# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 342 and name HN ) (resid 343 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 342 and name HA ) (resid 342 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 342 and name HG# ) (resid 343 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 342 and name HG# ) (resid 343 and name HG# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 343 and name HG# ) (resid 344 and name HG# ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 343 and name HG# ) (resid 345 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HN ) (resid 344 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 344 and name HA ) (resid 344 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 344 and name HG# ) (resid 345 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD# ) (resid 348 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD# ) (resid 349 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD# ) (resid 349 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 344 and name HD# ) (resid 352 and name HD# ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 345 and name HA ) (resid 346 and name HE# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 345 and name HB# ) (resid 346 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HB# ) (resid 347 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 345 and name HB# ) (resid 348 and name HN ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HN ) (resid 346 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 346 and name HA ) (resid 350 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB2 ) (resid 346 and name HE# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB2 ) (resid 350 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 346 and name HB1 ) (resid 350 and name HD# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 346 and name HG# ) (resid 347 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 346 and name HD# ) (resid 350 and name HD# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 346 and name HE# ) (resid 347 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 347 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 347 and name HN ) (resid 350 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 347 and name HA ) (resid 347 and name HG# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 347 and name HB# ) (resid 348 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 347 and name HG# ) (resid 348 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 349 and name HA ) (resid 352 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 350 and name HN ) (resid 350 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 350 and name HN ) (resid 353 and name HD# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 350 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 350 and name HA ) (resid 353 and name HD# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 350 and name HB# ) (resid 350 and name HD# ) 0.000 0.000 2.680 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 350 and name HD# ) (resid 351 and name HN ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 351 and name HN ) (resid 351 and name HG# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 351 and name HN ) (resid 354 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 351 and name HA ) (resid 354 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 351 and name HB# ) (resid 354 and name HG# ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 351 and name HG# ) (resid 352 and name HD# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 352 and name HN ) (resid 352 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 352 and name HA ) (resid 352 and name HD# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 352 and name HD# ) (resid 353 and name HN ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HA ) (resid 353 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 353 and name HD# ) (resid 354 and name HN ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HD# ) (resid 356 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 353 and name HD# ) (resid 357 and name HN ) 0.000 0.000 4.780 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HN ) (resid 354 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 355 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 357 and name HN ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 358 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 378 and name HA ) 0.000 0.000 5.040 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 378 and name HB2 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 378 and name HB1 ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 378 and name HG2 ) 0.000 0.000 4.020 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 354 and name HG# ) (resid 378 and name HG1 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HN ) (resid 355 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 355 and name HA ) (resid 355 and name HD# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 356 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 358 and name HB1 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 376 and name HA1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 376 and name HA1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 377 and name HN ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 377 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 378 and name HA ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 378 and name HB2 ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 378 and name HB1 ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 378 and name HD2 ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 378 and name HD1 ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 380 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 355 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 356 and name HN ) (resid 359 and name HD# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 357 and name HE2# ) (resid 360 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 357 and name HE2# ) (resid 361 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 359 and name HD# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 359 and name HD# ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 359 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 359 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB2 ) (resid 362 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HG ) (resid 362 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 371 and name HA ) 0.000 0.000 4.390 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 371 and name HE21 ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 375 and name HG1 ) 0.000 0.000 4.320 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 378 and name HA ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 359 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 360 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 361 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.970 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HN ) (resid 362 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HG ) (resid 385 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 4.170 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 366 and name HB ) 0.000 0.000 4.670 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG2# ) 0.000 0.000 3.170 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG11 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 3 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HN ) 0.000 0.000 4.770 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HA ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB2 ) 0.000 0.000 4.050 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB1 ) 0.000 0.000 5.400 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG2 ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 367 and name HE22 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 368 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 370 and name HN ) 0.000 0.000 5.240 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 370 and name HA ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 370 and name HB ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 3.490 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 371 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 362 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 3.100 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 366 and name HN ) (resid 388 and name HD# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HB# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HA ) (resid 369 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 369 and name HB# ) (resid 369 and name HG# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 369 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 369 and name HG# ) (resid 388 and name HD# ) 0.000 0.000 3.070 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 371 and name HA ) (resid 374 and name HD# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 374 and name HA ) (resid 374 and name HD# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 374 and name HB# ) (resid 374 and name HD# ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB# ) (resid 379 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB# ) (resid 380 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 377 and name HB# ) (resid 380 and name HB# ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 381 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 382 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 385 and name HN ) (resid 385 and name HG# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 388 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 385 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG# ) (resid 386 and name HN ) 0.000 0.000 4.000 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG# ) (resid 386 and name HA ) 0.000 0.000 4.640 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG# ) (resid 386 and name HB2 ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 385 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 387 and name HN ) (resid 388 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 388 and name HN ) (resid 388 and name HD# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 388 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 388 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 2.720 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 6 atoms have been selected out of 7243 NOE>assign (resid 388 and name HD# ) (resid 389 and name HN ) 0.000 0.000 4.950 SELRPN: 6 atoms have been selected out of 7243 SELRPN: 1 atoms have been selected out of 7243 NOE>assign (resid 390 and name HB# ) (resid 390 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 391 and name HN ) (resid 391 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE>assign (resid 391 and name HN ) (resid 392 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/francis/znf42/9valid/160b-dup/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -27 19 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 97 PRO PSI 132.2 154.9 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 98 PRO PSI -46.0 -28.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 99 GLU PHI -76.0 -56.0 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -26 29 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: #second molecule DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name ca ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name c ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 143.55 11.35 2 DIHEDRAL>assign SELRPN> (segi " " and resi #398 and name n ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name ca ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name c ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name n ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name ca ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name c ) SELRPN: 0 atoms have been selected out of 7243 %CSTRAN-ERR: selection has to contain exactly one atom. force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7243 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7243 force-constant= 1 -26 29 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4302 atoms have been selected out of 7243 SELRPN: 4302 atoms have been selected out of 7243 SELRPN: 4302 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2941 atoms have been selected out of 7243 SELRPN: 2941 atoms have been selected out of 7243 SELRPN: 2941 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2941 atoms have been selected out of 7243 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12906 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20767 exclusions, 7575 interactions(1-4) and 13192 GB exclusions NBONDS: found 765460 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15078.922 grad(E)=9.999 E(BOND)=2.990 E(ANGL)=6.690 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=869.757 E(ELEC)=-17305.366 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15169.475 grad(E)=8.665 E(BOND)=6.704 E(ANGL)=12.334 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=861.906 E(ELEC)=-17397.425 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15344.798 grad(E)=7.690 E(BOND)=111.048 E(ANGL)=164.148 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=829.546 E(ELEC)=-17796.547 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15538.692 grad(E)=6.221 E(BOND)=254.738 E(ANGL)=75.182 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=805.981 E(ELEC)=-18021.600 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15627.179 grad(E)=6.639 E(BOND)=535.389 E(ANGL)=17.835 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=779.136 E(ELEC)=-18306.545 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15895.711 grad(E)=6.102 E(BOND)=586.545 E(ANGL)=20.802 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=786.783 E(ELEC)=-18636.847 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16062.720 grad(E)=8.311 E(BOND)=937.489 E(ANGL)=44.241 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=815.679 E(ELEC)=-19207.136 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16511.268 grad(E)=10.878 E(BOND)=755.862 E(ANGL)=103.585 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=877.445 E(ELEC)=-19595.167 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16511.500 grad(E)=11.079 E(BOND)=755.382 E(ANGL)=110.363 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=879.710 E(ELEC)=-19603.962 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16950.534 grad(E)=9.430 E(BOND)=752.733 E(ANGL)=122.137 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=947.587 E(ELEC)=-20119.996 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16958.080 grad(E)=8.654 E(BOND)=735.244 E(ANGL)=87.201 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=936.242 E(ELEC)=-20063.774 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17134.300 grad(E)=6.910 E(BOND)=464.903 E(ANGL)=60.448 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=921.821 E(ELEC)=-19928.478 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17140.243 grad(E)=6.172 E(BOND)=495.001 E(ANGL)=43.333 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=923.675 E(ELEC)=-19949.258 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17219.154 grad(E)=5.443 E(BOND)=391.348 E(ANGL)=22.598 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=918.963 E(ELEC)=-19899.070 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17242.457 grad(E)=5.977 E(BOND)=323.510 E(ANGL)=25.051 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=915.209 E(ELEC)=-19853.233 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17306.080 grad(E)=6.513 E(BOND)=247.256 E(ANGL)=126.335 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=897.854 E(ELEC)=-19924.531 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17311.112 grad(E)=5.855 E(BOND)=260.168 E(ANGL)=89.856 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=901.208 E(ELEC)=-19909.350 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17411.784 grad(E)=5.608 E(BOND)=204.597 E(ANGL)=84.800 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=895.462 E(ELEC)=-19943.648 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17520.146 grad(E)=6.982 E(BOND)=184.826 E(ANGL)=84.662 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=892.999 E(ELEC)=-20029.638 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17782.228 grad(E)=7.176 E(BOND)=327.267 E(ANGL)=52.581 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=865.130 E(ELEC)=-20374.212 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17798.347 grad(E)=8.114 E(BOND)=407.154 E(ANGL)=70.241 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=862.916 E(ELEC)=-20485.665 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765895 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17813.048 grad(E)=9.325 E(BOND)=883.040 E(ANGL)=130.655 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=835.116 E(ELEC)=-21008.866 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-17941.105 grad(E)=5.566 E(BOND)=595.357 E(ANGL)=28.123 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=843.606 E(ELEC)=-20755.197 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17986.692 grad(E)=5.249 E(BOND)=530.827 E(ANGL)=24.724 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=840.621 E(ELEC)=-20729.871 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-18021.899 grad(E)=5.870 E(BOND)=447.577 E(ANGL)=29.247 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=835.688 E(ELEC)=-20681.417 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18085.336 grad(E)=6.572 E(BOND)=394.786 E(ANGL)=79.564 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=848.153 E(ELEC)=-20754.846 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18088.945 grad(E)=5.975 E(BOND)=401.600 E(ANGL)=58.214 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=845.338 E(ELEC)=-20741.103 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18173.140 grad(E)=6.081 E(BOND)=373.028 E(ANGL)=79.529 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=875.753 E(ELEC)=-20848.455 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18182.910 grad(E)=6.641 E(BOND)=378.231 E(ANGL)=99.736 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=894.950 E(ELEC)=-20902.833 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-18245.580 grad(E)=6.107 E(BOND)=328.570 E(ANGL)=40.258 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=919.499 E(ELEC)=-20880.913 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-18252.184 grad(E)=5.434 E(BOND)=336.675 E(ANGL)=37.040 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=913.213 E(ELEC)=-20886.118 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18295.055 grad(E)=5.230 E(BOND)=342.181 E(ANGL)=32.445 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=920.121 E(ELEC)=-20936.807 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-18382.136 grad(E)=6.330 E(BOND)=432.737 E(ANGL)=54.100 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=962.382 E(ELEC)=-21178.362 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-18443.293 grad(E)=7.562 E(BOND)=620.225 E(ANGL)=80.501 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1003.842 E(ELEC)=-21494.867 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-18468.131 grad(E)=5.947 E(BOND)=535.274 E(ANGL)=46.347 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=985.959 E(ELEC)=-21382.718 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18577.376 grad(E)=5.327 E(BOND)=472.951 E(ANGL)=34.886 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1009.507 E(ELEC)=-21441.727 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766710 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-18644.041 grad(E)=5.742 E(BOND)=449.326 E(ANGL)=33.898 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1059.839 E(ELEC)=-21534.110 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-18588.160 grad(E)=9.761 E(BOND)=435.079 E(ANGL)=239.714 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1133.463 E(ELEC)=-21743.422 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-18709.470 grad(E)=5.654 E(BOND)=415.301 E(ANGL)=67.672 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1086.835 E(ELEC)=-21626.284 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-18762.740 grad(E)=5.184 E(BOND)=346.611 E(ANGL)=43.801 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1105.983 E(ELEC)=-21606.142 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 7243 X-PLOR> vector do (refx=x) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2911 atoms have been selected out of 7243 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7243 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7243 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7243 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7243 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7243 SELRPN: 0 atoms have been selected out of 7243 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21729 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20767 exclusions, 7575 interactions(1-4) and 13192 GB exclusions NBONDS: found 766861 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18762.740 grad(E)=5.184 E(BOND)=346.611 E(ANGL)=43.801 | | E(DIHE)=1184.546 E(IMPR)=0.017 E(VDW )=1105.983 E(ELEC)=-21606.142 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=155.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18772.543 grad(E)=4.984 E(BOND)=346.555 E(ANGL)=43.749 | | E(DIHE)=1184.225 E(IMPR)=0.018 E(VDW )=1102.326 E(ELEC)=-21610.575 | | E(HARM)=0.001 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=154.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-18843.087 grad(E)=3.762 E(BOND)=359.233 E(ANGL)=45.995 | | E(DIHE)=1181.342 E(IMPR)=0.099 E(VDW )=1069.964 E(ELEC)=-21650.452 | | E(HARM)=0.123 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=147.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18890.591 grad(E)=5.240 E(BOND)=436.702 E(ANGL)=61.314 | | E(DIHE)=1176.420 E(IMPR)=0.570 E(VDW )=1016.494 E(ELEC)=-21719.015 | | E(HARM)=0.800 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=134.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19089.039 grad(E)=3.842 E(BOND)=444.249 E(ANGL)=79.133 | | E(DIHE)=1168.200 E(IMPR)=4.051 E(VDW )=922.987 E(ELEC)=-21820.150 | | E(HARM)=3.451 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=106.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-19178.991 grad(E)=6.046 E(BOND)=546.406 E(ANGL)=132.810 | | E(DIHE)=1158.924 E(IMPR)=13.286 E(VDW )=819.481 E(ELEC)=-21947.450 | | E(HARM)=10.562 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=76.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-19298.591 grad(E)=8.848 E(BOND)=610.246 E(ANGL)=265.193 | | E(DIHE)=1146.541 E(IMPR)=47.573 E(VDW )=671.849 E(ELEC)=-22137.944 | | E(HARM)=36.043 E(CDIH)=22.639 E(NCS )=0.000 E(NOE )=39.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19362.122 grad(E)=5.154 E(BOND)=511.730 E(ANGL)=201.726 | | E(DIHE)=1150.431 E(IMPR)=32.437 E(VDW )=720.487 E(ELEC)=-22068.217 | | E(HARM)=24.436 E(CDIH)=14.475 E(NCS )=0.000 E(NOE )=50.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19507.237 grad(E)=3.814 E(BOND)=440.543 E(ANGL)=252.983 | | E(DIHE)=1143.569 E(IMPR)=48.015 E(VDW )=665.841 E(ELEC)=-22143.169 | | E(HARM)=38.081 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=38.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19508.968 grad(E)=4.194 E(BOND)=443.714 E(ANGL)=261.191 | | E(DIHE)=1142.813 E(IMPR)=50.141 E(VDW )=659.835 E(ELEC)=-22152.231 | | E(HARM)=40.052 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=37.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19602.191 grad(E)=3.901 E(BOND)=409.551 E(ANGL)=279.817 | | E(DIHE)=1138.408 E(IMPR)=57.628 E(VDW )=631.074 E(ELEC)=-22205.535 | | E(HARM)=51.358 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=32.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19602.293 grad(E)=3.779 E(BOND)=408.158 E(ANGL)=278.877 | | E(DIHE)=1138.540 E(IMPR)=57.371 E(VDW )=631.934 E(ELEC)=-22203.832 | | E(HARM)=50.952 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19694.365 grad(E)=3.084 E(BOND)=390.856 E(ANGL)=259.465 | | E(DIHE)=1136.787 E(IMPR)=58.219 E(VDW )=609.173 E(ELEC)=-22243.042 | | E(HARM)=60.547 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=31.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19699.035 grad(E)=3.777 E(BOND)=402.117 E(ANGL)=257.228 | | E(DIHE)=1136.453 E(IMPR)=58.633 E(VDW )=603.229 E(ELEC)=-22254.036 | | E(HARM)=63.634 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=31.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19786.048 grad(E)=4.042 E(BOND)=423.400 E(ANGL)=242.897 | | E(DIHE)=1135.720 E(IMPR)=57.505 E(VDW )=580.288 E(ELEC)=-22340.509 | | E(HARM)=80.080 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=32.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19787.033 grad(E)=3.639 E(BOND)=414.511 E(ANGL)=242.574 | | E(DIHE)=1135.729 E(IMPR)=57.505 E(VDW )=582.266 E(ELEC)=-22332.240 | | E(HARM)=78.307 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=32.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19878.203 grad(E)=3.530 E(BOND)=419.843 E(ANGL)=236.221 | | E(DIHE)=1136.156 E(IMPR)=56.986 E(VDW )=569.150 E(ELEC)=-22428.236 | | E(HARM)=95.864 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=33.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19879.186 grad(E)=3.912 E(BOND)=427.269 E(ANGL)=237.297 | | E(DIHE)=1136.236 E(IMPR)=57.068 E(VDW )=567.880 E(ELEC)=-22439.277 | | E(HARM)=98.138 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=33.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19972.818 grad(E)=3.101 E(BOND)=434.170 E(ANGL)=234.747 | | E(DIHE)=1135.344 E(IMPR)=59.304 E(VDW )=548.948 E(ELEC)=-22548.464 | | E(HARM)=124.059 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19972.837 grad(E)=3.145 E(BOND)=435.251 E(ANGL)=234.922 | | E(DIHE)=1135.334 E(IMPR)=59.357 E(VDW )=548.713 E(ELEC)=-22550.056 | | E(HARM)=124.478 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=34.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-20030.774 grad(E)=3.366 E(BOND)=451.363 E(ANGL)=235.393 | | E(DIHE)=1131.614 E(IMPR)=61.872 E(VDW )=536.236 E(ELEC)=-22628.739 | | E(HARM)=145.318 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=32.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20030.859 grad(E)=3.240 E(BOND)=449.030 E(ANGL)=235.108 | | E(DIHE)=1131.748 E(IMPR)=61.763 E(VDW )=536.643 E(ELEC)=-22625.845 | | E(HARM)=144.500 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=32.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20106.036 grad(E)=2.651 E(BOND)=445.336 E(ANGL)=237.312 | | E(DIHE)=1128.214 E(IMPR)=65.480 E(VDW )=526.819 E(ELEC)=-22710.717 | | E(HARM)=167.900 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=30.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20112.940 grad(E)=3.499 E(BOND)=459.815 E(ANGL)=242.585 | | E(DIHE)=1126.951 E(IMPR)=67.231 E(VDW )=523.635 E(ELEC)=-22745.456 | | E(HARM)=178.389 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=30.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20182.560 grad(E)=3.534 E(BOND)=453.710 E(ANGL)=260.097 | | E(DIHE)=1122.724 E(IMPR)=74.024 E(VDW )=514.660 E(ELEC)=-22859.705 | | E(HARM)=218.506 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=28.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-20184.199 grad(E)=3.040 E(BOND)=446.814 E(ANGL)=255.925 | | E(DIHE)=1123.200 E(IMPR)=73.039 E(VDW )=515.508 E(ELEC)=-22844.682 | | E(HARM)=212.841 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=28.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-20235.105 grad(E)=2.871 E(BOND)=430.226 E(ANGL)=267.014 | | E(DIHE)=1119.426 E(IMPR)=76.814 E(VDW )=511.373 E(ELEC)=-22909.501 | | E(HARM)=240.783 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=26.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20235.249 grad(E)=2.724 E(BOND)=429.022 E(ANGL)=266.053 | | E(DIHE)=1119.603 E(IMPR)=76.607 E(VDW )=511.513 E(ELEC)=-22906.238 | | E(HARM)=239.300 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=26.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20280.905 grad(E)=2.339 E(BOND)=412.722 E(ANGL)=270.398 | | E(DIHE)=1117.597 E(IMPR)=78.988 E(VDW )=513.116 E(ELEC)=-22961.356 | | E(HARM)=260.440 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=25.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20281.484 grad(E)=2.612 E(BOND)=414.600 E(ANGL)=271.680 | | E(DIHE)=1117.352 E(IMPR)=79.329 E(VDW )=513.437 E(ELEC)=-22968.309 | | E(HARM)=263.247 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=25.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20323.448 grad(E)=2.729 E(BOND)=414.438 E(ANGL)=272.862 | | E(DIHE)=1115.468 E(IMPR)=80.616 E(VDW )=520.785 E(ELEC)=-23039.432 | | E(HARM)=284.920 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=24.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20323.450 grad(E)=2.713 E(BOND)=414.242 E(ANGL)=272.819 | | E(DIHE)=1115.478 E(IMPR)=80.606 E(VDW )=520.735 E(ELEC)=-23039.002 | | E(HARM)=284.783 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=24.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20375.321 grad(E)=2.358 E(BOND)=418.030 E(ANGL)=267.613 | | E(DIHE)=1112.586 E(IMPR)=81.333 E(VDW )=527.653 E(ELEC)=-23116.386 | | E(HARM)=307.064 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=24.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20378.276 grad(E)=2.954 E(BOND)=427.858 E(ANGL)=268.646 | | E(DIHE)=1111.826 E(IMPR)=81.712 E(VDW )=530.115 E(ELEC)=-23139.870 | | E(HARM)=314.289 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=24.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20429.459 grad(E)=2.745 E(BOND)=445.764 E(ANGL)=273.385 | | E(DIHE)=1109.219 E(IMPR)=83.234 E(VDW )=540.394 E(ELEC)=-23254.086 | | E(HARM)=345.843 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=24.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20429.694 grad(E)=2.568 E(BOND)=442.133 E(ANGL)=272.458 | | E(DIHE)=1109.358 E(IMPR)=83.098 E(VDW )=539.645 E(ELEC)=-23246.807 | | E(HARM)=343.710 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=24.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20463.795 grad(E)=2.682 E(BOND)=458.469 E(ANGL)=279.001 | | E(DIHE)=1107.419 E(IMPR)=83.914 E(VDW )=549.152 E(ELEC)=-23335.028 | | E(HARM)=366.741 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=25.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20464.220 grad(E)=2.409 E(BOND)=453.744 E(ANGL)=277.872 | | E(DIHE)=1107.601 E(IMPR)=83.807 E(VDW )=548.131 E(ELEC)=-23326.163 | | E(HARM)=364.332 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=25.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20503.889 grad(E)=2.054 E(BOND)=452.897 E(ANGL)=274.728 | | E(DIHE)=1105.267 E(IMPR)=84.122 E(VDW )=553.962 E(ELEC)=-23383.829 | | E(HARM)=383.188 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=24.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20508.295 grad(E)=2.762 E(BOND)=463.065 E(ANGL)=275.360 | | E(DIHE)=1104.228 E(IMPR)=84.391 E(VDW )=557.064 E(ELEC)=-23410.871 | | E(HARM)=392.501 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=24.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21729 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20900.796 grad(E)=2.814 E(BOND)=463.065 E(ANGL)=275.360 | | E(DIHE)=1104.228 E(IMPR)=84.391 E(VDW )=557.064 E(ELEC)=-23410.871 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=24.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20909.805 grad(E)=2.285 E(BOND)=454.774 E(ANGL)=273.709 | | E(DIHE)=1104.188 E(IMPR)=84.375 E(VDW )=557.060 E(ELEC)=-23409.750 | | E(HARM)=0.004 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=24.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-20926.046 grad(E)=1.817 E(BOND)=438.905 E(ANGL)=269.065 | | E(DIHE)=1104.046 E(IMPR)=84.330 E(VDW )=557.111 E(ELEC)=-23405.218 | | E(HARM)=0.105 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20941.841 grad(E)=1.289 E(BOND)=427.191 E(ANGL)=265.584 | | E(DIHE)=1103.684 E(IMPR)=84.303 E(VDW )=557.099 E(ELEC)=-23405.256 | | E(HARM)=0.215 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=24.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20947.012 grad(E)=1.823 E(BOND)=423.876 E(ANGL)=263.606 | | E(DIHE)=1103.361 E(IMPR)=84.332 E(VDW )=557.170 E(ELEC)=-23405.297 | | E(HARM)=0.424 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=24.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20972.117 grad(E)=1.726 E(BOND)=414.284 E(ANGL)=262.983 | | E(DIHE)=1102.726 E(IMPR)=84.698 E(VDW )=556.157 E(ELEC)=-23420.321 | | E(HARM)=1.220 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=23.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20973.113 grad(E)=2.097 E(BOND)=415.406 E(ANGL)=263.932 | | E(DIHE)=1102.624 E(IMPR)=84.854 E(VDW )=555.990 E(ELEC)=-23423.974 | | E(HARM)=1.508 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=23.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-21003.013 grad(E)=1.924 E(BOND)=409.770 E(ANGL)=264.879 | | E(DIHE)=1102.131 E(IMPR)=86.082 E(VDW )=555.158 E(ELEC)=-23451.871 | | E(HARM)=3.661 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=23.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21003.689 grad(E)=2.223 E(BOND)=411.684 E(ANGL)=266.184 | | E(DIHE)=1102.099 E(IMPR)=86.370 E(VDW )=555.106 E(ELEC)=-23456.754 | | E(HARM)=4.165 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=24.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21038.893 grad(E)=2.005 E(BOND)=418.849 E(ANGL)=275.976 | | E(DIHE)=1100.752 E(IMPR)=88.030 E(VDW )=555.780 E(ELEC)=-23513.902 | | E(HARM)=8.501 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=24.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21039.746 grad(E)=2.326 E(BOND)=423.840 E(ANGL)=278.848 | | E(DIHE)=1100.545 E(IMPR)=88.414 E(VDW )=556.036 E(ELEC)=-23524.289 | | E(HARM)=9.493 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21078.357 grad(E)=2.403 E(BOND)=445.015 E(ANGL)=289.734 | | E(DIHE)=1099.213 E(IMPR)=90.886 E(VDW )=559.994 E(ELEC)=-23607.719 | | E(HARM)=17.258 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=25.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21078.558 grad(E)=2.577 E(BOND)=448.702 E(ANGL)=290.992 | | E(DIHE)=1099.118 E(IMPR)=91.105 E(VDW )=560.371 E(ELEC)=-23614.203 | | E(HARM)=17.980 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=25.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21120.660 grad(E)=2.477 E(BOND)=463.263 E(ANGL)=292.399 | | E(DIHE)=1097.692 E(IMPR)=94.120 E(VDW )=569.167 E(ELEC)=-23696.076 | | E(HARM)=29.710 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21120.945 grad(E)=2.688 E(BOND)=467.086 E(ANGL)=293.078 | | E(DIHE)=1097.580 E(IMPR)=94.414 E(VDW )=570.047 E(ELEC)=-23703.425 | | E(HARM)=30.935 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=27.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21173.220 grad(E)=2.323 E(BOND)=472.971 E(ANGL)=296.952 | | E(DIHE)=1095.348 E(IMPR)=97.626 E(VDW )=580.891 E(ELEC)=-23793.677 | | E(HARM)=47.600 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=27.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21176.356 grad(E)=2.927 E(BOND)=483.785 E(ANGL)=300.674 | | E(DIHE)=1094.769 E(IMPR)=98.757 E(VDW )=584.743 E(ELEC)=-23822.176 | | E(HARM)=53.732 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=27.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21232.209 grad(E)=2.834 E(BOND)=476.395 E(ANGL)=313.758 | | E(DIHE)=1093.053 E(IMPR)=104.198 E(VDW )=600.210 E(ELEC)=-23933.057 | | E(HARM)=83.351 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21232.209 grad(E)=2.830 E(BOND)=476.359 E(ANGL)=313.731 | | E(DIHE)=1093.054 E(IMPR)=104.191 E(VDW )=600.190 E(ELEC)=-23932.927 | | E(HARM)=83.312 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21271.642 grad(E)=3.077 E(BOND)=462.004 E(ANGL)=321.425 | | E(DIHE)=1090.892 E(IMPR)=108.761 E(VDW )=617.978 E(ELEC)=-24019.486 | | E(HARM)=116.684 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=26.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-21274.109 grad(E)=2.420 E(BOND)=457.156 E(ANGL)=318.532 | | E(DIHE)=1091.285 E(IMPR)=107.781 E(VDW )=614.238 E(ELEC)=-24002.453 | | E(HARM)=109.633 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=26.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21314.237 grad(E)=1.974 E(BOND)=438.420 E(ANGL)=318.219 | | E(DIHE)=1089.035 E(IMPR)=109.096 E(VDW )=626.154 E(ELEC)=-24053.515 | | E(HARM)=130.114 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=26.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21318.595 grad(E)=2.646 E(BOND)=439.878 E(ANGL)=320.236 | | E(DIHE)=1088.057 E(IMPR)=109.845 E(VDW )=631.951 E(ELEC)=-24076.925 | | E(HARM)=140.196 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=26.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21359.469 grad(E)=2.741 E(BOND)=437.043 E(ANGL)=321.954 | | E(DIHE)=1084.923 E(IMPR)=111.226 E(VDW )=647.287 E(ELEC)=-24163.047 | | E(HARM)=173.565 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=25.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21359.729 grad(E)=2.535 E(BOND)=434.920 E(ANGL)=321.263 | | E(DIHE)=1085.137 E(IMPR)=111.087 E(VDW )=646.074 E(ELEC)=-24156.656 | | E(HARM)=170.938 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=25.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21399.669 grad(E)=2.207 E(BOND)=436.203 E(ANGL)=318.306 | | E(DIHE)=1082.463 E(IMPR)=111.426 E(VDW )=660.222 E(ELEC)=-24236.044 | | E(HARM)=200.974 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=24.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21399.801 grad(E)=2.334 E(BOND)=437.840 E(ANGL)=318.586 | | E(DIHE)=1082.329 E(IMPR)=111.475 E(VDW )=661.149 E(ELEC)=-24240.918 | | E(HARM)=202.922 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=24.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21430.425 grad(E)=2.296 E(BOND)=451.870 E(ANGL)=318.958 | | E(DIHE)=1080.645 E(IMPR)=110.705 E(VDW )=674.182 E(ELEC)=-24323.726 | | E(HARM)=230.477 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=24.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21430.739 grad(E)=2.076 E(BOND)=448.335 E(ANGL)=318.356 | | E(DIHE)=1080.777 E(IMPR)=110.744 E(VDW )=672.919 E(ELEC)=-24316.123 | | E(HARM)=227.843 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=24.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21455.135 grad(E)=1.895 E(BOND)=467.334 E(ANGL)=315.327 | | E(DIHE)=1080.403 E(IMPR)=108.900 E(VDW )=678.372 E(ELEC)=-24379.204 | | E(HARM)=246.595 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=25.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21455.135 grad(E)=1.892 E(BOND)=467.284 E(ANGL)=315.326 | | E(DIHE)=1080.404 E(IMPR)=108.902 E(VDW )=678.364 E(ELEC)=-24379.120 | | E(HARM)=246.569 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=25.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21479.377 grad(E)=1.680 E(BOND)=474.390 E(ANGL)=306.665 | | E(DIHE)=1079.762 E(IMPR)=106.549 E(VDW )=681.575 E(ELEC)=-24417.497 | | E(HARM)=261.210 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=25.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21480.385 grad(E)=2.038 E(BOND)=479.695 E(ANGL)=305.358 | | E(DIHE)=1079.621 E(IMPR)=106.049 E(VDW )=682.501 E(ELEC)=-24427.051 | | E(HARM)=264.996 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=25.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21506.935 grad(E)=2.061 E(BOND)=479.131 E(ANGL)=297.074 | | E(DIHE)=1078.592 E(IMPR)=103.785 E(VDW )=687.644 E(ELEC)=-24465.896 | | E(HARM)=283.069 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=27.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21507.009 grad(E)=2.172 E(BOND)=480.050 E(ANGL)=296.885 | | E(DIHE)=1078.546 E(IMPR)=103.689 E(VDW )=687.973 E(ELEC)=-24468.063 | | E(HARM)=284.119 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=27.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21536.196 grad(E)=1.670 E(BOND)=459.391 E(ANGL)=288.418 | | E(DIHE)=1078.713 E(IMPR)=102.630 E(VDW )=697.892 E(ELEC)=-24498.549 | | E(HARM)=303.197 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=29.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21536.444 grad(E)=1.821 E(BOND)=459.067 E(ANGL)=288.106 | | E(DIHE)=1078.762 E(IMPR)=102.584 E(VDW )=698.990 E(ELEC)=-24501.647 | | E(HARM)=305.224 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21551.669 grad(E)=2.097 E(BOND)=444.627 E(ANGL)=281.987 | | E(DIHE)=1079.141 E(IMPR)=102.721 E(VDW )=706.868 E(ELEC)=-24518.266 | | E(HARM)=318.620 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=31.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21552.806 grad(E)=1.619 E(BOND)=444.314 E(ANGL)=282.657 | | E(DIHE)=1079.049 E(IMPR)=102.658 E(VDW )=705.152 E(ELEC)=-24514.788 | | E(HARM)=315.737 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=31.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21569.912 grad(E)=1.332 E(BOND)=444.652 E(ANGL)=282.037 | | E(DIHE)=1078.169 E(IMPR)=103.329 E(VDW )=704.902 E(ELEC)=-24538.040 | | E(HARM)=323.058 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=30.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7243 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2911 atoms have been selected out of 7243 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58670 4.04007 -12.88603 velocity [A/ps] : 0.00693 -0.00913 0.01700 ang. mom. [amu A/ps] : 67021.70664 216278.41793 71251.84682 kin. ener. [Kcal/mol] : 0.18199 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58670 4.04007 -12.88603 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19759.198 E(kin)=2133.772 temperature=98.832 | | Etotal =-21892.970 grad(E)=1.446 E(BOND)=444.652 E(ANGL)=282.037 | | E(DIHE)=1078.169 E(IMPR)=103.329 E(VDW )=704.902 E(ELEC)=-24538.040 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=30.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17695.676 E(kin)=1927.695 temperature=89.287 | | Etotal =-19623.371 grad(E)=16.386 E(BOND)=1155.808 E(ANGL)=798.254 | | E(DIHE)=1074.199 E(IMPR)=150.300 E(VDW )=646.184 E(ELEC)=-24175.763 | | E(HARM)=684.923 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=37.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18467.994 E(kin)=1826.195 temperature=84.586 | | Etotal =-20294.189 grad(E)=13.690 E(BOND)=896.992 E(ANGL)=653.648 | | E(DIHE)=1075.248 E(IMPR)=128.390 E(VDW )=706.300 E(ELEC)=-24326.998 | | E(HARM)=531.354 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=36.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=652.112 E(kin)=218.649 temperature=10.127 | | Etotal =526.921 grad(E)=2.299 E(BOND)=120.802 E(ANGL)=110.960 | | E(DIHE)=1.452 E(IMPR)=12.742 E(VDW )=41.438 E(ELEC)=147.758 | | E(HARM)=238.610 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17944.442 E(kin)=2182.044 temperature=101.068 | | Etotal =-20126.485 grad(E)=15.716 E(BOND)=907.055 E(ANGL)=757.129 | | E(DIHE)=1075.425 E(IMPR)=182.824 E(VDW )=814.895 E(ELEC)=-24534.417 | | E(HARM)=627.712 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=36.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17786.084 E(kin)=2208.928 temperature=102.313 | | Etotal =-19995.012 grad(E)=15.010 E(BOND)=962.232 E(ANGL)=739.020 | | E(DIHE)=1075.707 E(IMPR)=172.054 E(VDW )=731.848 E(ELEC)=-24404.770 | | E(HARM)=684.426 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=38.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.052 E(kin)=136.167 temperature=6.307 | | Etotal =158.138 grad(E)=1.264 E(BOND)=97.166 E(ANGL)=66.461 | | E(DIHE)=1.536 E(IMPR)=9.593 E(VDW )=43.127 E(ELEC)=123.388 | | E(HARM)=33.244 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=1.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18127.039 E(kin)=2017.561 temperature=93.450 | | Etotal =-20144.600 grad(E)=14.350 E(BOND)=929.612 E(ANGL)=696.334 | | E(DIHE)=1075.477 E(IMPR)=150.222 E(VDW )=719.074 E(ELEC)=-24365.884 | | E(HARM)=607.890 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=37.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=576.404 E(kin)=264.189 temperature=12.237 | | Etotal =416.778 grad(E)=1.969 E(BOND)=114.373 E(ANGL)=100.929 | | E(DIHE)=1.512 E(IMPR)=24.573 E(VDW )=44.178 E(ELEC)=141.565 | | E(HARM)=186.756 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17940.952 E(kin)=2236.672 temperature=103.598 | | Etotal =-20177.624 grad(E)=13.994 E(BOND)=875.596 E(ANGL)=672.645 | | E(DIHE)=1079.914 E(IMPR)=154.691 E(VDW )=663.387 E(ELEC)=-24310.988 | | E(HARM)=645.891 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=38.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17942.085 E(kin)=2159.889 temperature=100.042 | | Etotal =-20101.974 grad(E)=14.650 E(BOND)=939.197 E(ANGL)=709.373 | | E(DIHE)=1077.209 E(IMPR)=167.113 E(VDW )=726.856 E(ELEC)=-24388.746 | | E(HARM)=625.969 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.875 E(kin)=113.651 temperature=5.264 | | Etotal =109.035 grad(E)=1.115 E(BOND)=90.310 E(ANGL)=47.341 | | E(DIHE)=2.454 E(IMPR)=8.896 E(VDW )=51.164 E(ELEC)=64.987 | | E(HARM)=7.622 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=1.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18065.388 E(kin)=2065.004 temperature=95.647 | | Etotal =-20130.392 grad(E)=14.450 E(BOND)=932.807 E(ANGL)=700.680 | | E(DIHE)=1076.055 E(IMPR)=155.853 E(VDW )=721.668 E(ELEC)=-24373.505 | | E(HARM)=613.916 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=36.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=478.751 E(kin)=235.239 temperature=10.896 | | Etotal =346.654 grad(E)=1.738 E(BOND)=107.051 E(ANGL)=87.040 | | E(DIHE)=2.049 E(IMPR)=22.189 E(VDW )=46.767 E(ELEC)=122.002 | | E(HARM)=152.787 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18042.681 E(kin)=2113.271 temperature=97.883 | | Etotal =-20155.952 grad(E)=14.688 E(BOND)=948.458 E(ANGL)=685.048 | | E(DIHE)=1080.815 E(IMPR)=135.791 E(VDW )=745.865 E(ELEC)=-24419.466 | | E(HARM)=628.953 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=33.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17998.404 E(kin)=2174.798 temperature=100.732 | | Etotal =-20173.202 grad(E)=14.568 E(BOND)=924.062 E(ANGL)=693.385 | | E(DIHE)=1082.248 E(IMPR)=146.107 E(VDW )=726.095 E(ELEC)=-24411.310 | | E(HARM)=624.637 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=36.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.376 E(kin)=81.071 temperature=3.755 | | Etotal =77.293 grad(E)=0.639 E(BOND)=69.082 E(ANGL)=30.366 | | E(DIHE)=1.585 E(IMPR)=6.368 E(VDW )=27.116 E(ELEC)=40.586 | | E(HARM)=9.007 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18048.642 E(kin)=2092.452 temperature=96.918 | | Etotal =-20141.094 grad(E)=14.480 E(BOND)=930.621 E(ANGL)=698.856 | | E(DIHE)=1077.603 E(IMPR)=153.416 E(VDW )=722.775 E(ELEC)=-24382.956 | | E(HARM)=616.596 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=36.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=415.789 E(kin)=213.088 temperature=9.870 | | Etotal =303.256 grad(E)=1.539 E(BOND)=99.007 E(ANGL)=76.958 | | E(DIHE)=3.312 E(IMPR)=19.930 E(VDW )=42.754 E(ELEC)=108.826 | | E(HARM)=132.475 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=2.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58517 4.03686 -12.88706 velocity [A/ps] : 0.02212 -0.01001 0.00051 ang. mom. [amu A/ps] : 39684.14971 104259.52369 33579.21493 kin. ener. [Kcal/mol] : 0.25528 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2911 atoms have been selected out of 7243 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58517 4.03686 -12.88706 velocity [A/ps] : 0.01027 0.00253 -0.00317 ang. mom. [amu A/ps] : 148456.84045 35611.04764 87517.09336 kin. ener. [Kcal/mol] : 0.05274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58517 4.03686 -12.88706 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16453.651 E(kin)=4331.254 temperature=200.615 | | Etotal =-20784.905 grad(E)=14.398 E(BOND)=948.458 E(ANGL)=685.048 | | E(DIHE)=1080.815 E(IMPR)=135.791 E(VDW )=745.865 E(ELEC)=-24419.466 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=33.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13561.303 E(kin)=4066.726 temperature=188.363 | | Etotal =-17628.029 grad(E)=23.730 E(BOND)=1859.104 E(ANGL)=1308.153 | | E(DIHE)=1087.980 E(IMPR)=182.122 E(VDW )=656.917 E(ELEC)=-24041.496 | | E(HARM)=1253.806 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=51.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14685.438 E(kin)=3845.473 temperature=178.115 | | Etotal =-18530.910 grad(E)=21.679 E(BOND)=1556.474 E(ANGL)=1139.990 | | E(DIHE)=1085.245 E(IMPR)=159.019 E(VDW )=791.000 E(ELEC)=-24286.561 | | E(HARM)=966.149 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=48.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=928.081 E(kin)=268.483 temperature=12.436 | | Etotal =765.890 grad(E)=1.870 E(BOND)=154.308 E(ANGL)=139.973 | | E(DIHE)=1.803 E(IMPR)=15.248 E(VDW )=86.160 E(ELEC)=179.037 | | E(HARM)=415.425 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=5.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13685.468 E(kin)=4309.103 temperature=199.589 | | Etotal =-17994.572 grad(E)=24.213 E(BOND)=1668.641 E(ANGL)=1337.478 | | E(DIHE)=1082.441 E(IMPR)=186.489 E(VDW )=867.754 E(ELEC)=-24277.690 | | E(HARM)=1086.139 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=42.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13576.751 E(kin)=4347.636 temperature=201.374 | | Etotal =-17924.387 grad(E)=23.236 E(BOND)=1702.444 E(ANGL)=1269.894 | | E(DIHE)=1085.216 E(IMPR)=187.149 E(VDW )=731.754 E(ELEC)=-24119.866 | | E(HARM)=1165.396 E(CDIH)=10.543 E(NCS )=0.000 E(NOE )=43.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.081 E(kin)=131.340 temperature=6.083 | | Etotal =142.001 grad(E)=0.959 E(BOND)=92.099 E(ANGL)=81.245 | | E(DIHE)=1.477 E(IMPR)=5.402 E(VDW )=59.953 E(ELEC)=102.979 | | E(HARM)=37.428 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=4.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14131.094 E(kin)=4096.554 temperature=189.745 | | Etotal =-18227.649 grad(E)=22.457 E(BOND)=1629.459 E(ANGL)=1204.942 | | E(DIHE)=1085.231 E(IMPR)=173.084 E(VDW )=761.377 E(ELEC)=-24203.213 | | E(HARM)=1065.773 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=45.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=859.749 E(kin)=328.190 temperature=15.201 | | Etotal =628.763 grad(E)=1.677 E(BOND)=146.538 E(ANGL)=131.588 | | E(DIHE)=1.648 E(IMPR)=18.129 E(VDW )=79.915 E(ELEC)=168.156 | | E(HARM)=311.310 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=5.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13591.496 E(kin)=4358.080 temperature=201.858 | | Etotal =-17949.576 grad(E)=22.802 E(BOND)=1623.786 E(ANGL)=1224.530 | | E(DIHE)=1089.707 E(IMPR)=175.676 E(VDW )=743.056 E(ELEC)=-23998.790 | | E(HARM)=1134.823 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=46.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13669.939 E(kin)=4301.322 temperature=199.229 | | Etotal =-17971.260 grad(E)=23.063 E(BOND)=1678.788 E(ANGL)=1253.207 | | E(DIHE)=1086.854 E(IMPR)=182.517 E(VDW )=800.279 E(ELEC)=-24117.110 | | E(HARM)=1083.834 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=50.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.862 E(kin)=111.862 temperature=5.181 | | Etotal =119.257 grad(E)=0.914 E(BOND)=83.824 E(ANGL)=63.196 | | E(DIHE)=2.285 E(IMPR)=3.119 E(VDW )=47.658 E(ELEC)=75.130 | | E(HARM)=33.774 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13977.376 E(kin)=4164.810 temperature=192.906 | | Etotal =-18142.186 grad(E)=22.659 E(BOND)=1645.902 E(ANGL)=1221.030 | | E(DIHE)=1085.772 E(IMPR)=176.228 E(VDW )=774.344 E(ELEC)=-24174.512 | | E(HARM)=1071.793 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=47.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=735.180 E(kin)=292.052 temperature=13.527 | | Etotal =531.894 grad(E)=1.495 E(BOND)=131.143 E(ANGL)=115.726 | | E(DIHE)=2.034 E(IMPR)=15.560 E(VDW )=73.151 E(ELEC)=149.599 | | E(HARM)=255.073 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13781.522 E(kin)=4478.215 temperature=207.422 | | Etotal =-18259.737 grad(E)=21.837 E(BOND)=1599.698 E(ANGL)=1125.866 | | E(DIHE)=1086.573 E(IMPR)=151.586 E(VDW )=795.351 E(ELEC)=-24120.211 | | E(HARM)=1043.809 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=50.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13676.819 E(kin)=4353.001 temperature=201.623 | | Etotal =-18029.820 grad(E)=23.054 E(BOND)=1674.950 E(ANGL)=1240.551 | | E(DIHE)=1087.988 E(IMPR)=164.289 E(VDW )=712.779 E(ELEC)=-24071.459 | | E(HARM)=1100.370 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=50.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.863 E(kin)=88.935 temperature=4.119 | | Etotal =104.166 grad(E)=0.687 E(BOND)=82.678 E(ANGL)=52.743 | | E(DIHE)=2.157 E(IMPR)=6.149 E(VDW )=32.755 E(ELEC)=49.083 | | E(HARM)=27.525 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13902.237 E(kin)=4211.858 temperature=195.085 | | Etotal =-18114.094 grad(E)=22.758 E(BOND)=1653.164 E(ANGL)=1225.910 | | E(DIHE)=1086.326 E(IMPR)=173.243 E(VDW )=758.953 E(ELEC)=-24148.749 | | E(HARM)=1078.937 E(CDIH)=9.898 E(NCS )=0.000 E(NOE )=48.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=650.367 E(kin)=269.423 temperature=12.479 | | Etotal =466.115 grad(E)=1.350 E(BOND)=121.515 E(ANGL)=103.977 | | E(DIHE)=2.278 E(IMPR)=14.757 E(VDW )=70.655 E(ELEC)=139.207 | | E(HARM)=221.673 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58582 4.03612 -12.88570 velocity [A/ps] : 0.02923 -0.00329 -0.03173 ang. mom. [amu A/ps] : 205651.05581-125563.08773 95063.66532 kin. ener. [Kcal/mol] : 0.80999 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2911 atoms have been selected out of 7243 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58582 4.03612 -12.88570 velocity [A/ps] : 0.00824 0.03189 -0.01241 ang. mom. [amu A/ps] :-124514.30066-149094.05778 80285.39182 kin. ener. [Kcal/mol] : 0.53618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58582 4.03612 -12.88570 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12882.202 E(kin)=6421.343 temperature=297.424 | | Etotal =-19303.546 grad(E)=21.388 E(BOND)=1599.698 E(ANGL)=1125.866 | | E(DIHE)=1086.573 E(IMPR)=151.586 E(VDW )=795.351 E(ELEC)=-24120.211 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=50.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9109.471 E(kin)=6303.293 temperature=291.956 | | Etotal =-15412.764 grad(E)=29.794 E(BOND)=2561.276 E(ANGL)=1828.929 | | E(DIHE)=1086.851 E(IMPR)=197.451 E(VDW )=643.315 E(ELEC)=-23561.840 | | E(HARM)=1764.033 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=50.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10610.982 E(kin)=5862.534 temperature=271.541 | | Etotal =-16473.516 grad(E)=27.796 E(BOND)=2247.782 E(ANGL)=1651.363 | | E(DIHE)=1080.410 E(IMPR)=172.271 E(VDW )=738.630 E(ELEC)=-23835.163 | | E(HARM)=1400.153 E(CDIH)=11.988 E(NCS )=0.000 E(NOE )=59.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1232.321 E(kin)=330.652 temperature=15.315 | | Etotal =1035.102 grad(E)=1.813 E(BOND)=192.576 E(ANGL)=166.949 | | E(DIHE)=3.786 E(IMPR)=12.780 E(VDW )=80.644 E(ELEC)=206.836 | | E(HARM)=596.711 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9272.827 E(kin)=6489.980 temperature=300.603 | | Etotal =-15762.807 grad(E)=30.161 E(BOND)=2464.070 E(ANGL)=1836.088 | | E(DIHE)=1086.007 E(IMPR)=186.472 E(VDW )=894.328 E(ELEC)=-23893.465 | | E(HARM)=1593.758 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=60.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9188.434 E(kin)=6510.524 temperature=301.555 | | Etotal =-15698.958 grad(E)=29.512 E(BOND)=2473.987 E(ANGL)=1808.191 | | E(DIHE)=1086.781 E(IMPR)=195.386 E(VDW )=761.876 E(ELEC)=-23693.065 | | E(HARM)=1593.800 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=60.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.951 E(kin)=112.589 temperature=5.215 | | Etotal =126.763 grad(E)=0.758 E(BOND)=72.464 E(ANGL)=79.799 | | E(DIHE)=2.259 E(IMPR)=6.492 E(VDW )=67.576 E(ELEC)=98.419 | | E(HARM)=47.143 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9899.708 E(kin)=6186.529 temperature=286.548 | | Etotal =-16086.237 grad(E)=28.654 E(BOND)=2360.885 E(ANGL)=1729.777 | | E(DIHE)=1083.596 E(IMPR)=183.828 E(VDW )=750.253 E(ELEC)=-23764.114 | | E(HARM)=1496.977 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=59.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1125.757 E(kin)=407.402 temperature=18.870 | | Etotal =832.909 grad(E)=1.633 E(BOND)=184.284 E(ANGL)=152.541 | | E(DIHE)=4.458 E(IMPR)=15.372 E(VDW )=75.300 E(ELEC)=176.866 | | E(HARM)=434.186 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9304.584 E(kin)=6392.975 temperature=296.110 | | Etotal =-15697.560 grad(E)=29.306 E(BOND)=2493.847 E(ANGL)=1776.446 | | E(DIHE)=1101.119 E(IMPR)=181.895 E(VDW )=771.948 E(ELEC)=-23652.681 | | E(HARM)=1548.501 E(CDIH)=18.212 E(NCS )=0.000 E(NOE )=63.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9319.221 E(kin)=6477.477 temperature=300.024 | | Etotal =-15796.698 grad(E)=29.287 E(BOND)=2440.791 E(ANGL)=1766.187 | | E(DIHE)=1100.863 E(IMPR)=181.924 E(VDW )=809.938 E(ELEC)=-23713.820 | | E(HARM)=1545.912 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=57.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.706 E(kin)=105.463 temperature=4.885 | | Etotal =104.456 grad(E)=0.699 E(BOND)=68.767 E(ANGL)=63.669 | | E(DIHE)=5.775 E(IMPR)=7.280 E(VDW )=41.205 E(ELEC)=69.768 | | E(HARM)=18.502 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9706.212 E(kin)=6283.512 temperature=291.040 | | Etotal =-15989.724 grad(E)=28.865 E(BOND)=2387.520 E(ANGL)=1741.914 | | E(DIHE)=1089.351 E(IMPR)=183.193 E(VDW )=770.148 E(ELEC)=-23747.349 | | E(HARM)=1513.289 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=59.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=959.069 E(kin)=364.924 temperature=16.903 | | Etotal =696.246 grad(E)=1.425 E(BOND)=160.111 E(ANGL)=130.990 | | E(DIHE)=9.520 E(IMPR)=13.267 E(VDW )=71.677 E(ELEC)=151.786 | | E(HARM)=355.422 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9431.460 E(kin)=6698.730 temperature=310.272 | | Etotal =-16130.190 grad(E)=28.153 E(BOND)=2317.385 E(ANGL)=1672.662 | | E(DIHE)=1103.321 E(IMPR)=188.887 E(VDW )=834.391 E(ELEC)=-23807.638 | | E(HARM)=1493.416 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=51.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9294.222 E(kin)=6505.311 temperature=301.314 | | Etotal =-15799.534 grad(E)=29.247 E(BOND)=2440.604 E(ANGL)=1785.443 | | E(DIHE)=1107.099 E(IMPR)=189.820 E(VDW )=769.195 E(ELEC)=-23728.644 | | E(HARM)=1563.234 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=60.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.825 E(kin)=83.367 temperature=3.861 | | Etotal =114.115 grad(E)=0.485 E(BOND)=64.631 E(ANGL)=56.061 | | E(DIHE)=4.022 E(IMPR)=6.138 E(VDW )=39.351 E(ELEC)=80.825 | | E(HARM)=34.435 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9603.215 E(kin)=6338.962 temperature=293.609 | | Etotal =-15942.176 grad(E)=28.961 E(BOND)=2400.791 E(ANGL)=1752.796 | | E(DIHE)=1093.788 E(IMPR)=184.850 E(VDW )=769.910 E(ELEC)=-23742.673 | | E(HARM)=1525.775 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=59.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=849.900 E(kin)=332.925 temperature=15.420 | | Etotal =611.234 grad(E)=1.268 E(BOND)=144.219 E(ANGL)=118.363 | | E(DIHE)=11.449 E(IMPR)=12.234 E(VDW )=65.119 E(ELEC)=137.761 | | E(HARM)=309.043 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=6.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58380 4.03534 -12.88526 velocity [A/ps] : -0.01293 0.03855 -0.03126 ang. mom. [amu A/ps] : -6374.00133-300091.40735 159801.52618 kin. ener. [Kcal/mol] : 1.13833 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2911 atoms have been selected out of 7243 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58380 4.03534 -12.88526 velocity [A/ps] : -0.03443 -0.02024 -0.00088 ang. mom. [amu A/ps] :-215142.57174 107473.25184 -11133.98872 kin. ener. [Kcal/mol] : 0.69079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58380 4.03534 -12.88526 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8965.396 E(kin)=8658.209 temperature=401.032 | | Etotal =-17623.606 grad(E)=27.694 E(BOND)=2317.385 E(ANGL)=1672.662 | | E(DIHE)=1103.321 E(IMPR)=188.887 E(VDW )=834.391 E(ELEC)=-23807.638 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=51.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4758.282 E(kin)=8373.498 temperature=387.844 | | Etotal =-13131.780 grad(E)=34.771 E(BOND)=3321.711 E(ANGL)=2424.736 | | E(DIHE)=1106.030 E(IMPR)=205.244 E(VDW )=645.791 E(ELEC)=-23127.676 | | E(HARM)=2203.321 E(CDIH)=14.567 E(NCS )=0.000 E(NOE )=74.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6508.724 E(kin)=7944.266 temperature=367.963 | | Etotal =-14452.990 grad(E)=32.795 E(BOND)=2986.459 E(ANGL)=2166.457 | | E(DIHE)=1105.001 E(IMPR)=198.921 E(VDW )=759.053 E(ELEC)=-23493.182 | | E(HARM)=1737.112 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=72.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1392.488 E(kin)=342.593 temperature=15.868 | | Etotal =1210.369 grad(E)=1.592 E(BOND)=220.301 E(ANGL)=183.666 | | E(DIHE)=1.806 E(IMPR)=10.713 E(VDW )=100.312 E(ELEC)=235.925 | | E(HARM)=738.670 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=8.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4857.307 E(kin)=8579.901 temperature=397.405 | | Etotal =-13437.208 grad(E)=34.884 E(BOND)=3291.507 E(ANGL)=2483.777 | | E(DIHE)=1105.090 E(IMPR)=217.835 E(VDW )=980.545 E(ELEC)=-23603.222 | | E(HARM)=2002.530 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=75.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4754.350 E(kin)=8659.350 temperature=401.085 | | Etotal =-13413.700 grad(E)=34.533 E(BOND)=3268.985 E(ANGL)=2362.939 | | E(DIHE)=1111.649 E(IMPR)=221.340 E(VDW )=766.880 E(ELEC)=-23254.451 | | E(HARM)=2024.543 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=68.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.087 E(kin)=117.812 temperature=5.457 | | Etotal =136.514 grad(E)=0.532 E(BOND)=92.424 E(ANGL)=79.778 | | E(DIHE)=4.623 E(IMPR)=7.723 E(VDW )=109.063 E(ELEC)=153.298 | | E(HARM)=49.553 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5631.537 E(kin)=8301.808 temperature=384.524 | | Etotal =-13933.345 grad(E)=33.664 E(BOND)=3127.722 E(ANGL)=2264.698 | | E(DIHE)=1108.325 E(IMPR)=210.130 E(VDW )=762.966 E(ELEC)=-23373.817 | | E(HARM)=1880.827 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=70.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1319.578 E(kin)=439.842 temperature=20.373 | | Etotal =1005.905 grad(E)=1.471 E(BOND)=220.210 E(ANGL)=172.337 | | E(DIHE)=4.834 E(IMPR)=14.590 E(VDW )=104.852 E(ELEC)=232.010 | | E(HARM)=542.862 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4815.747 E(kin)=8592.746 temperature=398.000 | | Etotal =-13408.492 grad(E)=34.524 E(BOND)=3241.085 E(ANGL)=2358.520 | | E(DIHE)=1120.720 E(IMPR)=201.338 E(VDW )=717.414 E(ELEC)=-23145.770 | | E(HARM)=1999.634 E(CDIH)=20.927 E(NCS )=0.000 E(NOE )=77.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4922.925 E(kin)=8627.240 temperature=399.597 | | Etotal =-13550.165 grad(E)=34.346 E(BOND)=3218.662 E(ANGL)=2353.604 | | E(DIHE)=1108.388 E(IMPR)=209.043 E(VDW )=822.590 E(ELEC)=-23332.900 | | E(HARM)=1982.603 E(CDIH)=18.134 E(NCS )=0.000 E(NOE )=69.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.924 E(kin)=103.611 temperature=4.799 | | Etotal =121.030 grad(E)=0.448 E(BOND)=74.571 E(ANGL)=66.341 | | E(DIHE)=4.642 E(IMPR)=9.379 E(VDW )=103.582 E(ELEC)=149.287 | | E(HARM)=37.578 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5395.333 E(kin)=8410.285 temperature=389.548 | | Etotal =-13805.618 grad(E)=33.891 E(BOND)=3158.035 E(ANGL)=2294.333 | | E(DIHE)=1108.346 E(IMPR)=209.768 E(VDW )=782.841 E(ELEC)=-23360.178 | | E(HARM)=1914.753 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=70.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1128.557 E(kin)=395.079 temperature=18.299 | | Etotal =843.845 grad(E)=1.270 E(BOND)=189.789 E(ANGL)=151.735 | | E(DIHE)=4.771 E(IMPR)=13.095 E(VDW )=108.147 E(ELEC)=209.014 | | E(HARM)=446.361 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4898.796 E(kin)=8882.065 temperature=411.400 | | Etotal =-13780.862 grad(E)=33.434 E(BOND)=3137.032 E(ANGL)=2206.116 | | E(DIHE)=1123.298 E(IMPR)=206.622 E(VDW )=810.795 E(ELEC)=-23263.189 | | E(HARM)=1898.676 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=76.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4865.924 E(kin)=8656.373 temperature=400.947 | | Etotal =-13522.297 grad(E)=34.368 E(BOND)=3228.978 E(ANGL)=2349.385 | | E(DIHE)=1120.429 E(IMPR)=209.047 E(VDW )=750.138 E(ELEC)=-23234.902 | | E(HARM)=1960.676 E(CDIH)=16.526 E(NCS )=0.000 E(NOE )=77.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.647 E(kin)=88.097 temperature=4.080 | | Etotal =89.562 grad(E)=0.486 E(BOND)=69.104 E(ANGL)=56.639 | | E(DIHE)=4.237 E(IMPR)=3.816 E(VDW )=44.724 E(ELEC)=77.609 | | E(HARM)=26.180 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=9.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5262.981 E(kin)=8471.807 temperature=392.398 | | Etotal =-13734.788 grad(E)=34.011 E(BOND)=3175.771 E(ANGL)=2308.096 | | E(DIHE)=1111.367 E(IMPR)=209.588 E(VDW )=774.665 E(ELEC)=-23328.859 | | E(HARM)=1926.234 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=71.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1003.985 E(kin)=361.055 temperature=16.723 | | Etotal =742.369 grad(E)=1.145 E(BOND)=170.740 E(ANGL)=136.521 | | E(DIHE)=6.995 E(IMPR)=11.505 E(VDW )=97.326 E(ELEC)=192.908 | | E(HARM)=387.293 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=7.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58487 4.03745 -12.88876 velocity [A/ps] : -0.03410 0.05001 -0.00705 ang. mom. [amu A/ps] : 115237.64626 86051.33118-198203.58309 kin. ener. [Kcal/mol] : 1.60694 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2911 atoms have been selected out of 7243 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58487 4.03745 -12.88876 velocity [A/ps] : -0.01205 0.01303 -0.01535 ang. mom. [amu A/ps] :-158262.34047 553142.49578 30165.28977 kin. ener. [Kcal/mol] : 0.23831 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58487 4.03745 -12.88876 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4808.148 E(kin)=10871.390 temperature=503.542 | | Etotal =-15679.538 grad(E)=32.925 E(BOND)=3137.032 E(ANGL)=2206.116 | | E(DIHE)=1123.298 E(IMPR)=206.622 E(VDW )=810.795 E(ELEC)=-23263.189 | | E(HARM)=0.000 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=76.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-81.002 E(kin)=10514.757 temperature=487.023 | | Etotal =-10595.760 grad(E)=39.569 E(BOND)=4110.263 E(ANGL)=3029.761 | | E(DIHE)=1129.592 E(IMPR)=241.377 E(VDW )=546.971 E(ELEC)=-22587.922 | | E(HARM)=2818.671 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=92.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.527 E(kin)=10015.258 temperature=463.888 | | Etotal =-12210.785 grad(E)=37.156 E(BOND)=3710.000 E(ANGL)=2748.539 | | E(DIHE)=1127.407 E(IMPR)=225.470 E(VDW )=767.582 E(ELEC)=-23018.610 | | E(HARM)=2119.371 E(CDIH)=20.904 E(NCS )=0.000 E(NOE )=88.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1604.753 E(kin)=365.862 temperature=16.946 | | Etotal =1475.337 grad(E)=1.607 E(BOND)=253.208 E(ANGL)=205.039 | | E(DIHE)=4.575 E(IMPR)=10.446 E(VDW )=150.003 E(ELEC)=276.988 | | E(HARM)=946.577 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-365.793 E(kin)=10758.400 temperature=498.309 | | Etotal =-11124.193 grad(E)=39.410 E(BOND)=4066.765 E(ANGL)=2999.225 | | E(DIHE)=1113.630 E(IMPR)=269.470 E(VDW )=893.196 E(ELEC)=-23084.078 | | E(HARM)=2517.075 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=80.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-208.900 E(kin)=10849.973 temperature=502.550 | | Etotal =-11058.873 grad(E)=38.924 E(BOND)=4018.151 E(ANGL)=2943.173 | | E(DIHE)=1122.857 E(IMPR)=255.643 E(VDW )=651.867 E(ELEC)=-22668.329 | | E(HARM)=2512.757 E(CDIH)=23.614 E(NCS )=0.000 E(NOE )=81.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.709 E(kin)=106.643 temperature=4.939 | | Etotal =166.813 grad(E)=0.501 E(BOND)=105.624 E(ANGL)=86.971 | | E(DIHE)=4.115 E(IMPR)=7.456 E(VDW )=117.221 E(ELEC)=183.853 | | E(HARM)=105.506 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=4.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1202.213 E(kin)=10432.616 temperature=483.219 | | Etotal =-11634.829 grad(E)=38.040 E(BOND)=3864.076 E(ANGL)=2845.856 | | E(DIHE)=1125.132 E(IMPR)=240.557 E(VDW )=709.724 E(ELEC)=-22843.470 | | E(HARM)=2316.064 E(CDIH)=22.259 E(NCS )=0.000 E(NOE )=84.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1511.124 E(kin)=496.791 temperature=23.010 | | Etotal =1197.476 grad(E)=1.483 E(BOND)=247.739 E(ANGL)=185.130 | | E(DIHE)=4.910 E(IMPR)=17.605 E(VDW )=146.520 E(ELEC)=293.149 | | E(HARM)=701.611 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=7.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-418.498 E(kin)=10700.217 temperature=495.614 | | Etotal =-11118.715 grad(E)=38.573 E(BOND)=3978.930 E(ANGL)=2932.136 | | E(DIHE)=1102.807 E(IMPR)=224.810 E(VDW )=743.206 E(ELEC)=-22656.492 | | E(HARM)=2448.049 E(CDIH)=23.430 E(NCS )=0.000 E(NOE )=84.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-428.207 E(kin)=10798.842 temperature=500.182 | | Etotal =-11227.049 grad(E)=38.681 E(BOND)=3973.052 E(ANGL)=2921.130 | | E(DIHE)=1110.861 E(IMPR)=249.318 E(VDW )=816.531 E(ELEC)=-22796.194 | | E(HARM)=2395.453 E(CDIH)=20.827 E(NCS )=0.000 E(NOE )=81.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.298 E(kin)=85.246 temperature=3.948 | | Etotal =83.985 grad(E)=0.416 E(BOND)=65.132 E(ANGL)=55.139 | | E(DIHE)=5.742 E(IMPR)=14.684 E(VDW )=68.968 E(ELEC)=152.627 | | E(HARM)=65.950 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-944.211 E(kin)=10554.691 temperature=488.873 | | Etotal =-11498.902 grad(E)=38.254 E(BOND)=3900.401 E(ANGL)=2870.948 | | E(DIHE)=1120.375 E(IMPR)=243.477 E(VDW )=745.327 E(ELEC)=-22827.711 | | E(HARM)=2342.527 E(CDIH)=21.782 E(NCS )=0.000 E(NOE )=83.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1286.706 E(kin)=443.578 temperature=20.546 | | Etotal =997.632 grad(E)=1.271 E(BOND)=212.060 E(ANGL)=158.497 | | E(DIHE)=8.504 E(IMPR)=17.192 E(VDW )=135.767 E(ELEC)=256.032 | | E(HARM)=575.346 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=6.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-455.751 E(kin)=11101.136 temperature=514.183 | | Etotal =-11556.887 grad(E)=37.702 E(BOND)=3849.797 E(ANGL)=2794.541 | | E(DIHE)=1134.106 E(IMPR)=223.821 E(VDW )=821.756 E(ELEC)=-22821.144 | | E(HARM)=2313.505 E(CDIH)=24.186 E(NCS )=0.000 E(NOE )=102.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-405.948 E(kin)=10810.494 temperature=500.721 | | Etotal =-11216.442 grad(E)=38.585 E(BOND)=3960.724 E(ANGL)=2924.869 | | E(DIHE)=1121.090 E(IMPR)=225.368 E(VDW )=717.905 E(ELEC)=-22768.797 | | E(HARM)=2489.124 E(CDIH)=22.206 E(NCS )=0.000 E(NOE )=91.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.703 E(kin)=87.801 temperature=4.067 | | Etotal =91.452 grad(E)=0.343 E(BOND)=102.473 E(ANGL)=68.354 | | E(DIHE)=13.504 E(IMPR)=3.894 E(VDW )=42.332 E(ELEC)=67.532 | | E(HARM)=64.238 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=7.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-809.645 E(kin)=10618.642 temperature=491.835 | | Etotal =-11428.287 grad(E)=38.337 E(BOND)=3915.482 E(ANGL)=2884.428 | | E(DIHE)=1120.554 E(IMPR)=238.950 E(VDW )=738.471 E(ELEC)=-22812.982 | | E(HARM)=2379.176 E(CDIH)=21.888 E(NCS )=0.000 E(NOE )=85.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1138.481 E(kin)=402.203 temperature=18.629 | | Etotal =873.786 grad(E)=1.123 E(BOND)=192.444 E(ANGL)=143.367 | | E(DIHE)=9.996 E(IMPR)=16.940 E(VDW )=120.056 E(ELEC)=225.733 | | E(HARM)=503.317 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.01186 0.02044 0.04044 ang. mom. [amu A/ps] : -62611.62809 69827.43605-137918.06686 kin. ener. [Kcal/mol] : 0.94940 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7243 SELRPN: 0 atoms have been selected out of 7243 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00475 -0.00324 0.02170 ang. mom. [amu A/ps] : 522129.20907 229438.25677 53305.05499 kin. ener. [Kcal/mol] : 0.21819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20767 exclusions, 7575 interactions(1-4) and 13192 GB exclusions NBONDS: found 770608 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-870.775 E(kin)=10731.406 temperature=497.058 | | Etotal =-11602.180 grad(E)=37.228 E(BOND)=3849.797 E(ANGL)=2794.541 | | E(DIHE)=3402.318 E(IMPR)=223.821 E(VDW )=821.756 E(ELEC)=-22821.144 | | E(HARM)=0.000 E(CDIH)=24.186 E(NCS )=0.000 E(NOE )=102.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-465.178 E(kin)=10877.359 temperature=503.818 | | Etotal =-11342.537 grad(E)=37.254 E(BOND)=3658.480 E(ANGL)=3279.623 | | E(DIHE)=2895.915 E(IMPR)=275.939 E(VDW )=508.713 E(ELEC)=-22098.135 | | E(HARM)=0.000 E(CDIH)=24.847 E(NCS )=0.000 E(NOE )=112.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-565.857 E(kin)=10748.572 temperature=497.853 | | Etotal =-11314.429 grad(E)=37.262 E(BOND)=3749.976 E(ANGL)=3138.878 | | E(DIHE)=3118.146 E(IMPR)=255.806 E(VDW )=756.053 E(ELEC)=-22463.175 | | E(HARM)=0.000 E(CDIH)=26.857 E(NCS )=0.000 E(NOE )=103.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.148 E(kin)=119.738 temperature=5.546 | | Etotal =169.707 grad(E)=0.280 E(BOND)=96.907 E(ANGL)=117.858 | | E(DIHE)=138.067 E(IMPR)=14.253 E(VDW )=142.010 E(ELEC)=246.617 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=9.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-778.636 E(kin)=10769.601 temperature=498.827 | | Etotal =-11548.237 grad(E)=37.943 E(BOND)=3783.427 E(ANGL)=3235.907 | | E(DIHE)=2818.876 E(IMPR)=301.213 E(VDW )=429.422 E(ELEC)=-22258.423 | | E(HARM)=0.000 E(CDIH)=30.033 E(NCS )=0.000 E(NOE )=111.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-683.384 E(kin)=10834.925 temperature=501.853 | | Etotal =-11518.308 grad(E)=37.179 E(BOND)=3700.552 E(ANGL)=3239.536 | | E(DIHE)=2840.337 E(IMPR)=291.519 E(VDW )=374.053 E(ELEC)=-22109.483 | | E(HARM)=0.000 E(CDIH)=31.464 E(NCS )=0.000 E(NOE )=113.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.198 E(kin)=92.677 temperature=4.293 | | Etotal =109.314 grad(E)=0.293 E(BOND)=90.857 E(ANGL)=53.735 | | E(DIHE)=23.144 E(IMPR)=9.278 E(VDW )=61.748 E(ELEC)=94.538 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-624.620 E(kin)=10791.749 temperature=499.853 | | Etotal =-11416.369 grad(E)=37.220 E(BOND)=3725.264 E(ANGL)=3189.207 | | E(DIHE)=2979.242 E(IMPR)=273.663 E(VDW )=565.053 E(ELEC)=-22286.329 | | E(HARM)=0.000 E(CDIH)=29.160 E(NCS )=0.000 E(NOE )=108.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.045 E(kin)=115.444 temperature=5.347 | | Etotal =175.404 grad(E)=0.290 E(BOND)=97.127 E(ANGL)=104.509 | | E(DIHE)=170.569 E(IMPR)=21.528 E(VDW )=220.161 E(ELEC)=257.203 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-992.527 E(kin)=10966.435 temperature=507.944 | | Etotal =-11958.963 grad(E)=37.098 E(BOND)=3576.934 E(ANGL)=3331.261 | | E(DIHE)=2787.427 E(IMPR)=309.312 E(VDW )=486.017 E(ELEC)=-22607.663 | | E(HARM)=0.000 E(CDIH)=31.854 E(NCS )=0.000 E(NOE )=125.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-902.319 E(kin)=10824.475 temperature=501.369 | | Etotal =-11726.794 grad(E)=37.019 E(BOND)=3687.957 E(ANGL)=3283.712 | | E(DIHE)=2819.739 E(IMPR)=294.922 E(VDW )=478.205 E(ELEC)=-22457.033 | | E(HARM)=0.000 E(CDIH)=31.419 E(NCS )=0.000 E(NOE )=134.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.156 E(kin)=101.124 temperature=4.684 | | Etotal =105.860 grad(E)=0.326 E(BOND)=96.333 E(ANGL)=66.610 | | E(DIHE)=15.335 E(IMPR)=6.554 E(VDW )=52.647 E(ELEC)=100.921 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-717.187 E(kin)=10802.657 temperature=500.358 | | Etotal =-11519.844 grad(E)=37.153 E(BOND)=3712.828 E(ANGL)=3220.708 | | E(DIHE)=2926.074 E(IMPR)=280.749 E(VDW )=536.104 E(ELEC)=-22343.230 | | E(HARM)=0.000 E(CDIH)=29.913 E(NCS )=0.000 E(NOE )=117.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.610 E(kin)=111.944 temperature=5.185 | | Etotal =213.684 grad(E)=0.317 E(BOND)=98.446 E(ANGL)=103.659 | | E(DIHE)=158.517 E(IMPR)=20.585 E(VDW )=186.852 E(ELEC)=232.320 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=15.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1246.284 E(kin)=10983.552 temperature=508.737 | | Etotal =-12229.835 grad(E)=36.409 E(BOND)=3561.856 E(ANGL)=3230.959 | | E(DIHE)=2788.753 E(IMPR)=321.324 E(VDW )=420.935 E(ELEC)=-22698.492 | | E(HARM)=0.000 E(CDIH)=23.591 E(NCS )=0.000 E(NOE )=121.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1177.996 E(kin)=10824.894 temperature=501.388 | | Etotal =-12002.890 grad(E)=36.762 E(BOND)=3643.766 E(ANGL)=3272.918 | | E(DIHE)=2782.348 E(IMPR)=303.077 E(VDW )=436.674 E(ELEC)=-22596.430 | | E(HARM)=0.000 E(CDIH)=29.985 E(NCS )=0.000 E(NOE )=124.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.329 E(kin)=88.572 temperature=4.102 | | Etotal =97.003 grad(E)=0.338 E(BOND)=64.544 E(ANGL)=66.696 | | E(DIHE)=21.119 E(IMPR)=13.668 E(VDW )=19.405 E(ELEC)=59.535 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=8.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-832.389 E(kin)=10808.217 temperature=500.616 | | Etotal =-11640.605 grad(E)=37.056 E(BOND)=3695.563 E(ANGL)=3233.761 | | E(DIHE)=2890.143 E(IMPR)=286.331 E(VDW )=511.246 E(ELEC)=-22406.530 | | E(HARM)=0.000 E(CDIH)=29.931 E(NCS )=0.000 E(NOE )=118.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=254.852 E(kin)=107.017 temperature=4.957 | | Etotal =283.457 grad(E)=0.364 E(BOND)=95.940 E(ANGL)=98.397 | | E(DIHE)=151.098 E(IMPR)=21.400 E(VDW )=167.730 E(ELEC)=231.055 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=14.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1641.273 E(kin)=10895.592 temperature=504.663 | | Etotal =-12536.866 grad(E)=35.900 E(BOND)=3531.873 E(ANGL)=3187.320 | | E(DIHE)=2819.587 E(IMPR)=332.833 E(VDW )=521.168 E(ELEC)=-23050.195 | | E(HARM)=0.000 E(CDIH)=27.003 E(NCS )=0.000 E(NOE )=93.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1514.661 E(kin)=10840.678 temperature=502.120 | | Etotal =-12355.339 grad(E)=36.412 E(BOND)=3590.535 E(ANGL)=3196.268 | | E(DIHE)=2818.223 E(IMPR)=318.486 E(VDW )=466.274 E(ELEC)=-22899.726 | | E(HARM)=0.000 E(CDIH)=27.523 E(NCS )=0.000 E(NOE )=127.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.111 E(kin)=76.479 temperature=3.542 | | Etotal =85.627 grad(E)=0.259 E(BOND)=76.927 E(ANGL)=49.538 | | E(DIHE)=26.508 E(IMPR)=14.996 E(VDW )=43.794 E(ELEC)=75.693 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=29.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-968.843 E(kin)=10814.709 temperature=500.917 | | Etotal =-11783.552 grad(E)=36.927 E(BOND)=3674.557 E(ANGL)=3226.262 | | E(DIHE)=2875.759 E(IMPR)=292.762 E(VDW )=502.252 E(ELEC)=-22505.169 | | E(HARM)=0.000 E(CDIH)=29.450 E(NCS )=0.000 E(NOE )=120.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=357.662 E(kin)=102.472 temperature=4.746 | | Etotal =384.031 grad(E)=0.431 E(BOND)=101.549 E(ANGL)=91.985 | | E(DIHE)=138.681 E(IMPR)=24.016 E(VDW )=152.361 E(ELEC)=287.704 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=18.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1738.557 E(kin)=10788.068 temperature=499.683 | | Etotal =-12526.625 grad(E)=36.208 E(BOND)=3628.940 E(ANGL)=3197.078 | | E(DIHE)=2776.161 E(IMPR)=309.711 E(VDW )=560.429 E(ELEC)=-23131.012 | | E(HARM)=0.000 E(CDIH)=28.127 E(NCS )=0.000 E(NOE )=103.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1664.075 E(kin)=10804.991 temperature=500.467 | | Etotal =-12469.066 grad(E)=36.298 E(BOND)=3583.808 E(ANGL)=3221.817 | | E(DIHE)=2815.937 E(IMPR)=321.161 E(VDW )=555.036 E(ELEC)=-23103.088 | | E(HARM)=0.000 E(CDIH)=28.953 E(NCS )=0.000 E(NOE )=107.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.619 E(kin)=58.319 temperature=2.701 | | Etotal =67.962 grad(E)=0.277 E(BOND)=63.820 E(ANGL)=44.836 | | E(DIHE)=11.531 E(IMPR)=11.669 E(VDW )=17.375 E(ELEC)=35.297 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=10.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1084.715 E(kin)=10813.089 temperature=500.842 | | Etotal =-11897.804 grad(E)=36.822 E(BOND)=3659.432 E(ANGL)=3225.521 | | E(DIHE)=2865.788 E(IMPR)=297.495 E(VDW )=511.049 E(ELEC)=-22604.822 | | E(HARM)=0.000 E(CDIH)=29.367 E(NCS )=0.000 E(NOE )=118.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=416.966 E(kin)=96.594 temperature=4.474 | | Etotal =434.669 grad(E)=0.472 E(BOND)=102.059 E(ANGL)=85.959 | | E(DIHE)=128.632 E(IMPR)=24.806 E(VDW )=140.649 E(ELEC)=344.731 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=18.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1947.375 E(kin)=10767.658 temperature=498.737 | | Etotal =-12715.033 grad(E)=35.800 E(BOND)=3568.676 E(ANGL)=3212.008 | | E(DIHE)=2767.626 E(IMPR)=331.448 E(VDW )=556.041 E(ELEC)=-23277.853 | | E(HARM)=0.000 E(CDIH)=22.996 E(NCS )=0.000 E(NOE )=104.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.835 E(kin)=10818.482 temperature=501.091 | | Etotal =-12645.318 grad(E)=36.181 E(BOND)=3554.030 E(ANGL)=3230.889 | | E(DIHE)=2778.195 E(IMPR)=309.334 E(VDW )=555.571 E(ELEC)=-23217.176 | | E(HARM)=0.000 E(CDIH)=27.951 E(NCS )=0.000 E(NOE )=115.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.830 E(kin)=59.334 temperature=2.748 | | Etotal =98.403 grad(E)=0.261 E(BOND)=63.935 E(ANGL)=55.851 | | E(DIHE)=5.760 E(IMPR)=8.551 E(VDW )=43.327 E(ELEC)=71.313 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=10.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1190.732 E(kin)=10813.860 temperature=500.877 | | Etotal =-12004.592 grad(E)=36.731 E(BOND)=3644.375 E(ANGL)=3226.288 | | E(DIHE)=2853.275 E(IMPR)=299.187 E(VDW )=517.410 E(ELEC)=-22692.301 | | E(HARM)=0.000 E(CDIH)=29.165 E(NCS )=0.000 E(NOE )=118.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=466.256 E(kin)=92.217 temperature=4.271 | | Etotal =481.406 grad(E)=0.501 E(BOND)=104.271 E(ANGL)=82.356 | | E(DIHE)=122.991 E(IMPR)=23.560 E(VDW )=132.163 E(ELEC)=385.363 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 837745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2098.166 E(kin)=10841.088 temperature=502.139 | | Etotal =-12939.254 grad(E)=35.838 E(BOND)=3559.196 E(ANGL)=3097.753 | | E(DIHE)=2740.595 E(IMPR)=319.372 E(VDW )=574.542 E(ELEC)=-23377.329 | | E(HARM)=0.000 E(CDIH)=36.567 E(NCS )=0.000 E(NOE )=110.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1974.201 E(kin)=10817.207 temperature=501.032 | | Etotal =-12791.409 grad(E)=36.060 E(BOND)=3534.341 E(ANGL)=3221.979 | | E(DIHE)=2747.556 E(IMPR)=327.160 E(VDW )=533.038 E(ELEC)=-23292.173 | | E(HARM)=0.000 E(CDIH)=25.763 E(NCS )=0.000 E(NOE )=110.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.460 E(kin)=54.410 temperature=2.520 | | Etotal =90.146 grad(E)=0.289 E(BOND)=57.259 E(ANGL)=57.923 | | E(DIHE)=12.900 E(IMPR)=7.210 E(VDW )=35.271 E(ELEC)=67.946 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=9.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1288.666 E(kin)=10814.278 temperature=500.897 | | Etotal =-12102.944 grad(E)=36.647 E(BOND)=3630.621 E(ANGL)=3225.749 | | E(DIHE)=2840.060 E(IMPR)=302.683 E(VDW )=519.363 E(ELEC)=-22767.285 | | E(HARM)=0.000 E(CDIH)=28.739 E(NCS )=0.000 E(NOE )=117.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=507.754 E(kin)=88.387 temperature=4.094 | | Etotal =521.066 grad(E)=0.528 E(BOND)=106.054 E(ANGL)=79.725 | | E(DIHE)=120.329 E(IMPR)=24.037 E(VDW )=124.362 E(ELEC)=412.161 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=16.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 846125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2319.200 E(kin)=10743.756 temperature=497.630 | | Etotal =-13062.956 grad(E)=36.043 E(BOND)=3628.396 E(ANGL)=3196.956 | | E(DIHE)=2740.776 E(IMPR)=303.625 E(VDW )=451.663 E(ELEC)=-23542.616 | | E(HARM)=0.000 E(CDIH)=33.891 E(NCS )=0.000 E(NOE )=124.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.900 E(kin)=10820.693 temperature=501.194 | | Etotal =-13007.593 grad(E)=35.883 E(BOND)=3512.057 E(ANGL)=3183.155 | | E(DIHE)=2752.145 E(IMPR)=311.174 E(VDW )=495.140 E(ELEC)=-23415.686 | | E(HARM)=0.000 E(CDIH)=33.140 E(NCS )=0.000 E(NOE )=121.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.629 E(kin)=52.374 temperature=2.426 | | Etotal =82.925 grad(E)=0.171 E(BOND)=59.524 E(ANGL)=32.091 | | E(DIHE)=12.302 E(IMPR)=8.379 E(VDW )=61.222 E(ELEC)=58.627 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=8.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1388.470 E(kin)=10814.991 temperature=500.930 | | Etotal =-12203.461 grad(E)=36.562 E(BOND)=3617.447 E(ANGL)=3221.017 | | E(DIHE)=2830.292 E(IMPR)=303.627 E(VDW )=516.672 E(ELEC)=-22839.330 | | E(HARM)=0.000 E(CDIH)=29.228 E(NCS )=0.000 E(NOE )=117.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=556.114 E(kin)=85.165 temperature=3.945 | | Etotal =568.274 grad(E)=0.556 E(BOND)=108.535 E(ANGL)=77.094 | | E(DIHE)=116.836 E(IMPR)=22.989 E(VDW )=119.255 E(ELEC)=439.211 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=16.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 859091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2203.848 E(kin)=10774.981 temperature=499.077 | | Etotal =-12978.828 grad(E)=36.127 E(BOND)=3583.977 E(ANGL)=3256.521 | | E(DIHE)=2703.031 E(IMPR)=332.514 E(VDW )=467.702 E(ELEC)=-23497.610 | | E(HARM)=0.000 E(CDIH)=25.209 E(NCS )=0.000 E(NOE )=149.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.049 E(kin)=10781.947 temperature=499.399 | | Etotal =-13039.997 grad(E)=35.823 E(BOND)=3510.456 E(ANGL)=3244.320 | | E(DIHE)=2726.779 E(IMPR)=323.536 E(VDW )=577.291 E(ELEC)=-23583.833 | | E(HARM)=0.000 E(CDIH)=30.000 E(NCS )=0.000 E(NOE )=131.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.276 E(kin)=40.428 temperature=1.873 | | Etotal =56.200 grad(E)=0.163 E(BOND)=59.641 E(ANGL)=44.455 | | E(DIHE)=12.298 E(IMPR)=12.190 E(VDW )=71.444 E(ELEC)=97.117 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=10.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1475.428 E(kin)=10811.687 temperature=500.777 | | Etotal =-12287.114 grad(E)=36.488 E(BOND)=3606.748 E(ANGL)=3223.347 | | E(DIHE)=2819.941 E(IMPR)=305.618 E(VDW )=522.733 E(ELEC)=-22913.780 | | E(HARM)=0.000 E(CDIH)=29.305 E(NCS )=0.000 E(NOE )=118.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=588.710 E(kin)=82.398 temperature=3.817 | | Etotal =594.927 grad(E)=0.574 E(BOND)=109.489 E(ANGL)=74.804 | | E(DIHE)=115.174 E(IMPR)=22.938 E(VDW )=116.794 E(ELEC)=473.756 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=16.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 868713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2324.784 E(kin)=10826.334 temperature=501.455 | | Etotal =-13151.118 grad(E)=35.579 E(BOND)=3491.008 E(ANGL)=3245.312 | | E(DIHE)=2735.379 E(IMPR)=343.767 E(VDW )=610.209 E(ELEC)=-23730.172 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=132.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.746 E(kin)=10809.397 temperature=500.671 | | Etotal =-13106.143 grad(E)=35.732 E(BOND)=3496.763 E(ANGL)=3203.893 | | E(DIHE)=2723.071 E(IMPR)=325.812 E(VDW )=535.357 E(ELEC)=-23543.104 | | E(HARM)=0.000 E(CDIH)=29.932 E(NCS )=0.000 E(NOE )=122.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.011 E(kin)=66.062 temperature=3.060 | | Etotal =85.741 grad(E)=0.206 E(BOND)=64.320 E(ANGL)=53.414 | | E(DIHE)=9.333 E(IMPR)=13.412 E(VDW )=69.361 E(ELEC)=111.928 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=11.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1550.093 E(kin)=10811.478 temperature=500.767 | | Etotal =-12361.571 grad(E)=36.419 E(BOND)=3596.749 E(ANGL)=3221.579 | | E(DIHE)=2811.134 E(IMPR)=307.453 E(VDW )=523.881 E(ELEC)=-22970.992 | | E(HARM)=0.000 E(CDIH)=29.362 E(NCS )=0.000 E(NOE )=119.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=609.306 E(kin)=81.052 temperature=3.754 | | Etotal =614.711 grad(E)=0.592 E(BOND)=110.787 E(ANGL)=73.332 | | E(DIHE)=113.325 E(IMPR)=22.987 E(VDW )=113.363 E(ELEC)=487.761 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=15.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2468.267 E(kin)=10784.404 temperature=499.513 | | Etotal =-13252.671 grad(E)=35.842 E(BOND)=3583.310 E(ANGL)=3216.812 | | E(DIHE)=2753.898 E(IMPR)=302.451 E(VDW )=477.147 E(ELEC)=-23726.526 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=121.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.073 E(kin)=10813.438 temperature=500.858 | | Etotal =-13217.511 grad(E)=35.690 E(BOND)=3483.006 E(ANGL)=3209.675 | | E(DIHE)=2741.873 E(IMPR)=322.423 E(VDW )=506.622 E(ELEC)=-23623.229 | | E(HARM)=0.000 E(CDIH)=26.469 E(NCS )=0.000 E(NOE )=115.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.072 E(kin)=44.494 temperature=2.061 | | Etotal =65.508 grad(E)=0.206 E(BOND)=73.664 E(ANGL)=43.768 | | E(DIHE)=11.502 E(IMPR)=13.578 E(VDW )=49.188 E(ELEC)=60.505 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=10.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1621.258 E(kin)=10811.642 temperature=500.775 | | Etotal =-12432.900 grad(E)=36.359 E(BOND)=3587.270 E(ANGL)=3220.587 | | E(DIHE)=2805.363 E(IMPR)=308.701 E(VDW )=522.443 E(ELEC)=-23025.345 | | E(HARM)=0.000 E(CDIH)=29.121 E(NCS )=0.000 E(NOE )=118.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=629.485 E(kin)=78.659 temperature=3.643 | | Etotal =634.589 grad(E)=0.605 E(BOND)=112.656 E(ANGL)=71.414 | | E(DIHE)=110.226 E(IMPR)=22.734 E(VDW )=109.566 E(ELEC)=500.886 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=15.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 890670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2482.412 E(kin)=10829.861 temperature=501.618 | | Etotal =-13312.273 grad(E)=35.587 E(BOND)=3478.626 E(ANGL)=3270.665 | | E(DIHE)=2744.800 E(IMPR)=315.246 E(VDW )=466.796 E(ELEC)=-23736.890 | | E(HARM)=0.000 E(CDIH)=29.279 E(NCS )=0.000 E(NOE )=119.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.848 E(kin)=10795.950 temperature=500.048 | | Etotal =-13317.797 grad(E)=35.697 E(BOND)=3468.396 E(ANGL)=3205.832 | | E(DIHE)=2745.155 E(IMPR)=301.462 E(VDW )=417.779 E(ELEC)=-23592.608 | | E(HARM)=0.000 E(CDIH)=26.278 E(NCS )=0.000 E(NOE )=109.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.993 E(kin)=54.580 temperature=2.528 | | Etotal =55.520 grad(E)=0.100 E(BOND)=60.891 E(ANGL)=46.978 | | E(DIHE)=14.548 E(IMPR)=10.534 E(VDW )=29.469 E(ELEC)=58.925 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=8.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1690.534 E(kin)=10810.435 temperature=500.719 | | Etotal =-12500.969 grad(E)=36.308 E(BOND)=3578.126 E(ANGL)=3219.452 | | E(DIHE)=2800.731 E(IMPR)=308.144 E(VDW )=514.392 E(ELEC)=-23068.980 | | E(HARM)=0.000 E(CDIH)=28.903 E(NCS )=0.000 E(NOE )=118.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=650.718 E(kin)=77.188 temperature=3.575 | | Etotal =653.884 grad(E)=0.608 E(BOND)=114.034 E(ANGL)=69.949 | | E(DIHE)=107.186 E(IMPR)=22.121 E(VDW )=109.206 E(ELEC)=504.682 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=15.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2602.502 E(kin)=10795.275 temperature=500.016 | | Etotal =-13397.777 grad(E)=35.521 E(BOND)=3458.147 E(ANGL)=3260.108 | | E(DIHE)=2714.752 E(IMPR)=307.743 E(VDW )=508.060 E(ELEC)=-23794.952 | | E(HARM)=0.000 E(CDIH)=21.760 E(NCS )=0.000 E(NOE )=126.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.389 E(kin)=10809.342 temperature=500.668 | | Etotal =-13386.731 grad(E)=35.658 E(BOND)=3467.719 E(ANGL)=3202.633 | | E(DIHE)=2725.856 E(IMPR)=312.158 E(VDW )=515.380 E(ELEC)=-23754.045 | | E(HARM)=0.000 E(CDIH)=26.428 E(NCS )=0.000 E(NOE )=117.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.941 E(kin)=48.015 temperature=2.224 | | Etotal =59.687 grad(E)=0.204 E(BOND)=62.858 E(ANGL)=33.127 | | E(DIHE)=10.263 E(IMPR)=12.233 E(VDW )=27.328 E(ELEC)=50.185 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=11.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1753.881 E(kin)=10810.356 temperature=500.715 | | Etotal =-12564.237 grad(E)=36.261 E(BOND)=3570.240 E(ANGL)=3218.250 | | E(DIHE)=2795.383 E(IMPR)=308.431 E(VDW )=514.462 E(ELEC)=-23117.913 | | E(HARM)=0.000 E(CDIH)=28.726 E(NCS )=0.000 E(NOE )=118.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=667.488 E(kin)=75.479 temperature=3.496 | | Etotal =670.310 grad(E)=0.612 E(BOND)=114.742 E(ANGL)=68.121 | | E(DIHE)=105.107 E(IMPR)=21.590 E(VDW )=105.487 E(ELEC)=517.512 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=15.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 906717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2614.591 E(kin)=10840.350 temperature=502.104 | | Etotal =-13454.940 grad(E)=35.887 E(BOND)=3480.106 E(ANGL)=3109.686 | | E(DIHE)=2723.018 E(IMPR)=319.336 E(VDW )=396.868 E(ELEC)=-23659.204 | | E(HARM)=0.000 E(CDIH)=42.446 E(NCS )=0.000 E(NOE )=132.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.246 E(kin)=10799.024 temperature=500.190 | | Etotal =-13428.270 grad(E)=35.693 E(BOND)=3466.410 E(ANGL)=3190.165 | | E(DIHE)=2719.498 E(IMPR)=316.159 E(VDW )=489.890 E(ELEC)=-23758.745 | | E(HARM)=0.000 E(CDIH)=26.500 E(NCS )=0.000 E(NOE )=121.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.676 E(kin)=61.600 temperature=2.853 | | Etotal =63.834 grad(E)=0.195 E(BOND)=59.518 E(ANGL)=53.140 | | E(DIHE)=9.559 E(IMPR)=4.808 E(VDW )=52.099 E(ELEC)=60.134 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=16.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1812.239 E(kin)=10809.601 temperature=500.680 | | Etotal =-12621.840 grad(E)=36.223 E(BOND)=3563.318 E(ANGL)=3216.378 | | E(DIHE)=2790.324 E(IMPR)=308.946 E(VDW )=512.824 E(ELEC)=-23160.636 | | E(HARM)=0.000 E(CDIH)=28.577 E(NCS )=0.000 E(NOE )=118.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=680.876 E(kin)=74.688 temperature=3.459 | | Etotal =682.704 grad(E)=0.610 E(BOND)=114.869 E(ANGL)=67.590 | | E(DIHE)=103.322 E(IMPR)=20.984 E(VDW )=102.976 E(ELEC)=525.126 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=15.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 911798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2615.633 E(kin)=10862.150 temperature=503.114 | | Etotal =-13477.783 grad(E)=35.487 E(BOND)=3394.759 E(ANGL)=3181.492 | | E(DIHE)=2739.538 E(IMPR)=315.146 E(VDW )=346.527 E(ELEC)=-23588.470 | | E(HARM)=0.000 E(CDIH)=29.502 E(NCS )=0.000 E(NOE )=103.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.745 E(kin)=10793.730 temperature=499.945 | | Etotal =-13476.474 grad(E)=35.671 E(BOND)=3463.070 E(ANGL)=3171.051 | | E(DIHE)=2728.542 E(IMPR)=314.383 E(VDW )=422.870 E(ELEC)=-23723.583 | | E(HARM)=0.000 E(CDIH)=26.802 E(NCS )=0.000 E(NOE )=120.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.162 E(kin)=53.704 temperature=2.487 | | Etotal =66.488 grad(E)=0.283 E(BOND)=62.032 E(ANGL)=42.741 | | E(DIHE)=7.627 E(IMPR)=7.225 E(VDW )=24.962 E(ELEC)=58.677 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=9.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1866.645 E(kin)=10808.609 temperature=500.634 | | Etotal =-12675.254 grad(E)=36.189 E(BOND)=3557.053 E(ANGL)=3213.545 | | E(DIHE)=2786.463 E(IMPR)=309.286 E(VDW )=507.202 E(ELEC)=-23195.820 | | E(HARM)=0.000 E(CDIH)=28.466 E(NCS )=0.000 E(NOE )=118.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=692.178 E(kin)=73.652 temperature=3.411 | | Etotal =692.841 grad(E)=0.609 E(BOND)=114.889 E(ANGL)=67.212 | | E(DIHE)=101.171 E(IMPR)=20.440 E(VDW )=102.247 E(ELEC)=526.599 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=14.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2520.500 E(kin)=10797.722 temperature=500.130 | | Etotal =-13318.222 grad(E)=35.607 E(BOND)=3462.778 E(ANGL)=3158.453 | | E(DIHE)=2752.724 E(IMPR)=316.566 E(VDW )=426.304 E(ELEC)=-23562.627 | | E(HARM)=0.000 E(CDIH)=20.379 E(NCS )=0.000 E(NOE )=107.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.161 E(kin)=10781.737 temperature=499.389 | | Etotal =-13341.898 grad(E)=35.728 E(BOND)=3472.543 E(ANGL)=3221.009 | | E(DIHE)=2747.993 E(IMPR)=314.316 E(VDW )=333.633 E(ELEC)=-23560.849 | | E(HARM)=0.000 E(CDIH)=25.661 E(NCS )=0.000 E(NOE )=103.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.811 E(kin)=52.908 temperature=2.451 | | Etotal =58.302 grad(E)=0.182 E(BOND)=56.224 E(ANGL)=42.012 | | E(DIHE)=14.448 E(IMPR)=6.196 E(VDW )=49.119 E(ELEC)=50.072 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=6.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1907.440 E(kin)=10807.028 temperature=500.561 | | Etotal =-12714.469 grad(E)=36.162 E(BOND)=3552.081 E(ANGL)=3213.984 | | E(DIHE)=2784.200 E(IMPR)=309.582 E(VDW )=496.992 E(ELEC)=-23217.292 | | E(HARM)=0.000 E(CDIH)=28.301 E(NCS )=0.000 E(NOE )=117.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=691.111 E(kin)=72.871 temperature=3.375 | | Etotal =690.359 grad(E)=0.603 E(BOND)=114.037 E(ANGL)=66.020 | | E(DIHE)=98.629 E(IMPR)=19.922 E(VDW )=107.932 E(ELEC)=518.188 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=15.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2553.218 E(kin)=10947.289 temperature=507.058 | | Etotal =-13500.507 grad(E)=35.503 E(BOND)=3347.988 E(ANGL)=3212.743 | | E(DIHE)=2722.540 E(IMPR)=305.560 E(VDW )=323.973 E(ELEC)=-23549.079 | | E(HARM)=0.000 E(CDIH)=23.190 E(NCS )=0.000 E(NOE )=112.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.588 E(kin)=10802.866 temperature=500.368 | | Etotal =-13319.454 grad(E)=35.729 E(BOND)=3462.081 E(ANGL)=3177.841 | | E(DIHE)=2746.983 E(IMPR)=316.377 E(VDW )=369.034 E(ELEC)=-23536.975 | | E(HARM)=0.000 E(CDIH)=25.502 E(NCS )=0.000 E(NOE )=119.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.722 E(kin)=40.764 temperature=1.888 | | Etotal =44.883 grad(E)=0.138 E(BOND)=62.091 E(ANGL)=36.309 | | E(DIHE)=13.677 E(IMPR)=6.337 E(VDW )=47.722 E(ELEC)=56.319 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=17.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1941.282 E(kin)=10806.797 temperature=500.550 | | Etotal =-12748.079 grad(E)=36.138 E(BOND)=3547.081 E(ANGL)=3211.976 | | E(DIHE)=2782.132 E(IMPR)=309.959 E(VDW )=489.883 E(ELEC)=-23235.052 | | E(HARM)=0.000 E(CDIH)=28.146 E(NCS )=0.000 E(NOE )=117.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=685.985 E(kin)=71.473 temperature=3.310 | | Etotal =685.153 grad(E)=0.595 E(BOND)=113.671 E(ANGL)=65.256 | | E(DIHE)=96.282 E(IMPR)=19.480 E(VDW )=109.488 E(ELEC)=509.058 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=15.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2765.931 E(kin)=10842.520 temperature=502.205 | | Etotal =-13608.451 grad(E)=35.606 E(BOND)=3389.070 E(ANGL)=3091.746 | | E(DIHE)=2702.811 E(IMPR)=311.429 E(VDW )=301.958 E(ELEC)=-23549.811 | | E(HARM)=0.000 E(CDIH)=28.485 E(NCS )=0.000 E(NOE )=115.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2715.900 E(kin)=10819.449 temperature=501.136 | | Etotal =-13535.349 grad(E)=35.574 E(BOND)=3443.326 E(ANGL)=3172.962 | | E(DIHE)=2707.326 E(IMPR)=304.445 E(VDW )=319.200 E(ELEC)=-23624.028 | | E(HARM)=0.000 E(CDIH)=27.142 E(NCS )=0.000 E(NOE )=114.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.929 E(kin)=58.855 temperature=2.726 | | Etotal =60.730 grad(E)=0.225 E(BOND)=56.342 E(ANGL)=48.248 | | E(DIHE)=9.693 E(IMPR)=5.209 E(VDW )=16.512 E(ELEC)=62.493 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=5.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1982.051 E(kin)=10807.463 temperature=500.581 | | Etotal =-12789.514 grad(E)=36.108 E(BOND)=3541.621 E(ANGL)=3209.923 | | E(DIHE)=2778.195 E(IMPR)=309.669 E(VDW )=480.900 E(ELEC)=-23255.525 | | E(HARM)=0.000 E(CDIH)=28.093 E(NCS )=0.000 E(NOE )=117.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=689.836 E(kin)=70.921 temperature=3.285 | | Etotal =689.801 grad(E)=0.595 E(BOND)=113.776 E(ANGL)=65.058 | | E(DIHE)=95.217 E(IMPR)=19.038 E(VDW )=113.242 E(ELEC)=503.240 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=14.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2636.829 E(kin)=10878.641 temperature=503.878 | | Etotal =-13515.470 grad(E)=35.567 E(BOND)=3360.973 E(ANGL)=3181.794 | | E(DIHE)=2713.577 E(IMPR)=298.642 E(VDW )=152.366 E(ELEC)=-23359.408 | | E(HARM)=0.000 E(CDIH)=20.061 E(NCS )=0.000 E(NOE )=116.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2747.792 E(kin)=10780.454 temperature=499.330 | | Etotal =-13528.246 grad(E)=35.582 E(BOND)=3422.599 E(ANGL)=3177.032 | | E(DIHE)=2726.001 E(IMPR)=308.025 E(VDW )=246.001 E(ELEC)=-23547.836 | | E(HARM)=0.000 E(CDIH)=27.646 E(NCS )=0.000 E(NOE )=112.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.248 E(kin)=47.128 temperature=2.183 | | Etotal =75.834 grad(E)=0.198 E(BOND)=57.931 E(ANGL)=34.897 | | E(DIHE)=11.426 E(IMPR)=5.585 E(VDW )=41.377 E(ELEC)=91.615 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2020.338 E(kin)=10806.113 temperature=500.518 | | Etotal =-12826.451 grad(E)=36.082 E(BOND)=3535.670 E(ANGL)=3208.278 | | E(DIHE)=2775.585 E(IMPR)=309.587 E(VDW )=469.155 E(ELEC)=-23270.140 | | E(HARM)=0.000 E(CDIH)=28.071 E(NCS )=0.000 E(NOE )=117.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=692.878 E(kin)=70.172 temperature=3.250 | | Etotal =691.551 grad(E)=0.593 E(BOND)=114.623 E(ANGL)=64.290 | | E(DIHE)=93.536 E(IMPR)=18.602 E(VDW )=122.021 E(ELEC)=495.042 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=14.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2689.661 E(kin)=10859.616 temperature=502.997 | | Etotal =-13549.277 grad(E)=35.409 E(BOND)=3432.586 E(ANGL)=3146.969 | | E(DIHE)=2751.155 E(IMPR)=325.640 E(VDW )=312.821 E(ELEC)=-23657.153 | | E(HARM)=0.000 E(CDIH)=26.998 E(NCS )=0.000 E(NOE )=111.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2715.281 E(kin)=10799.223 temperature=500.199 | | Etotal =-13514.503 grad(E)=35.630 E(BOND)=3449.590 E(ANGL)=3184.138 | | E(DIHE)=2729.574 E(IMPR)=311.366 E(VDW )=211.493 E(ELEC)=-23544.410 | | E(HARM)=0.000 E(CDIH)=25.171 E(NCS )=0.000 E(NOE )=118.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.381 E(kin)=49.645 temperature=2.299 | | Etotal =50.750 grad(E)=0.220 E(BOND)=58.349 E(ANGL)=40.296 | | E(DIHE)=12.067 E(IMPR)=10.862 E(VDW )=101.881 E(ELEC)=102.232 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=12.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2053.431 E(kin)=10805.785 temperature=500.503 | | Etotal =-12859.215 grad(E)=36.060 E(BOND)=3531.571 E(ANGL)=3207.129 | | E(DIHE)=2773.394 E(IMPR)=309.672 E(VDW )=456.885 E(ELEC)=-23283.201 | | E(HARM)=0.000 E(CDIH)=27.933 E(NCS )=0.000 E(NOE )=117.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=692.211 E(kin)=69.348 temperature=3.212 | | Etotal =690.697 grad(E)=0.588 E(BOND)=114.065 E(ANGL)=63.562 | | E(DIHE)=91.844 E(IMPR)=18.311 E(VDW )=132.986 E(ELEC)=487.140 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=14.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2761.938 E(kin)=10774.752 temperature=499.066 | | Etotal =-13536.689 grad(E)=35.398 E(BOND)=3409.526 E(ANGL)=3127.638 | | E(DIHE)=2737.186 E(IMPR)=314.790 E(VDW )=365.279 E(ELEC)=-23639.362 | | E(HARM)=0.000 E(CDIH)=38.710 E(NCS )=0.000 E(NOE )=109.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.637 E(kin)=10802.084 temperature=500.332 | | Etotal =-13551.721 grad(E)=35.595 E(BOND)=3443.520 E(ANGL)=3165.600 | | E(DIHE)=2754.028 E(IMPR)=313.201 E(VDW )=324.764 E(ELEC)=-23685.913 | | E(HARM)=0.000 E(CDIH)=28.817 E(NCS )=0.000 E(NOE )=104.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.000 E(kin)=43.712 temperature=2.025 | | Etotal =49.827 grad(E)=0.149 E(BOND)=52.052 E(ANGL)=41.290 | | E(DIHE)=8.369 E(IMPR)=5.783 E(VDW )=31.056 E(ELEC)=53.784 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=6.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2085.076 E(kin)=10805.616 temperature=500.496 | | Etotal =-12890.693 grad(E)=36.039 E(BOND)=3527.568 E(ANGL)=3205.241 | | E(DIHE)=2772.514 E(IMPR)=309.832 E(VDW )=450.880 E(ELEC)=-23301.506 | | E(HARM)=0.000 E(CDIH)=27.973 E(NCS )=0.000 E(NOE )=116.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=691.715 E(kin)=68.395 temperature=3.168 | | Etotal =690.144 grad(E)=0.584 E(BOND)=113.486 E(ANGL)=63.315 | | E(DIHE)=89.841 E(IMPR)=17.948 E(VDW )=132.976 E(ELEC)=483.412 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=14.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2704.240 E(kin)=10813.359 temperature=500.854 | | Etotal =-13517.599 grad(E)=35.565 E(BOND)=3403.723 E(ANGL)=3218.470 | | E(DIHE)=2707.713 E(IMPR)=317.125 E(VDW )=282.170 E(ELEC)=-23596.069 | | E(HARM)=0.000 E(CDIH)=33.320 E(NCS )=0.000 E(NOE )=115.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2719.018 E(kin)=10789.420 temperature=499.745 | | Etotal =-13508.438 grad(E)=35.634 E(BOND)=3444.033 E(ANGL)=3155.894 | | E(DIHE)=2722.305 E(IMPR)=323.997 E(VDW )=254.598 E(ELEC)=-23554.563 | | E(HARM)=0.000 E(CDIH)=30.752 E(NCS )=0.000 E(NOE )=114.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.884 E(kin)=47.146 temperature=2.184 | | Etotal =50.115 grad(E)=0.133 E(BOND)=38.136 E(ANGL)=48.788 | | E(DIHE)=10.008 E(IMPR)=5.814 E(VDW )=45.019 E(ELEC)=43.585 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2112.639 E(kin)=10804.912 temperature=500.463 | | Etotal =-12917.551 grad(E)=36.021 E(BOND)=3523.936 E(ANGL)=3203.095 | | E(DIHE)=2770.331 E(IMPR)=310.448 E(VDW )=442.346 E(ELEC)=-23312.508 | | E(HARM)=0.000 E(CDIH)=28.094 E(NCS )=0.000 E(NOE )=116.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=688.779 E(kin)=67.691 temperature=3.135 | | Etotal =686.709 grad(E)=0.577 E(BOND)=112.572 E(ANGL)=63.556 | | E(DIHE)=88.485 E(IMPR)=17.831 E(VDW )=136.397 E(ELEC)=475.681 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=14.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2723.252 E(kin)=10819.575 temperature=501.142 | | Etotal =-13542.827 grad(E)=35.846 E(BOND)=3446.019 E(ANGL)=3250.800 | | E(DIHE)=2698.599 E(IMPR)=309.779 E(VDW )=144.340 E(ELEC)=-23541.882 | | E(HARM)=0.000 E(CDIH)=27.450 E(NCS )=0.000 E(NOE )=122.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2719.867 E(kin)=10799.360 temperature=500.206 | | Etotal =-13519.227 grad(E)=35.576 E(BOND)=3432.222 E(ANGL)=3187.747 | | E(DIHE)=2696.423 E(IMPR)=315.713 E(VDW )=242.105 E(ELEC)=-23536.294 | | E(HARM)=0.000 E(CDIH)=28.341 E(NCS )=0.000 E(NOE )=114.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.151 E(kin)=53.410 temperature=2.474 | | Etotal =55.455 grad(E)=0.192 E(BOND)=41.387 E(ANGL)=65.278 | | E(DIHE)=5.740 E(IMPR)=5.100 E(VDW )=51.499 E(ELEC)=35.816 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2137.940 E(kin)=10804.681 temperature=500.452 | | Etotal =-12942.621 grad(E)=36.003 E(BOND)=3520.115 E(ANGL)=3202.456 | | E(DIHE)=2767.251 E(IMPR)=310.667 E(VDW )=434.003 E(ELEC)=-23321.833 | | E(HARM)=0.000 E(CDIH)=28.104 E(NCS )=0.000 E(NOE )=116.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=685.128 E(kin)=67.166 temperature=3.111 | | Etotal =683.011 grad(E)=0.574 E(BOND)=112.035 E(ANGL)=63.702 | | E(DIHE)=87.880 E(IMPR)=17.518 E(VDW )=139.788 E(ELEC)=467.865 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=13.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2789.196 E(kin)=10752.593 temperature=498.040 | | Etotal =-13541.789 grad(E)=35.617 E(BOND)=3455.341 E(ANGL)=3156.716 | | E(DIHE)=2718.163 E(IMPR)=328.499 E(VDW )=243.153 E(ELEC)=-23570.143 | | E(HARM)=0.000 E(CDIH)=24.707 E(NCS )=0.000 E(NOE )=101.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2803.900 E(kin)=10801.126 temperature=500.288 | | Etotal =-13605.026 grad(E)=35.504 E(BOND)=3418.502 E(ANGL)=3185.498 | | E(DIHE)=2726.840 E(IMPR)=316.666 E(VDW )=201.921 E(ELEC)=-23603.514 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=123.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.339 E(kin)=56.425 temperature=2.614 | | Etotal =59.085 grad(E)=0.247 E(BOND)=39.231 E(ANGL)=39.933 | | E(DIHE)=11.587 E(IMPR)=10.891 E(VDW )=41.102 E(ELEC)=44.278 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=13.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2164.579 E(kin)=10804.539 temperature=500.446 | | Etotal =-12969.117 grad(E)=35.983 E(BOND)=3516.050 E(ANGL)=3201.778 | | E(DIHE)=2765.635 E(IMPR)=310.907 E(VDW )=424.719 E(ELEC)=-23333.100 | | E(HARM)=0.000 E(CDIH)=28.013 E(NCS )=0.000 E(NOE )=116.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=683.888 E(kin)=66.773 temperature=3.093 | | Etotal =681.786 grad(E)=0.573 E(BOND)=111.838 E(ANGL)=63.012 | | E(DIHE)=86.499 E(IMPR)=17.342 E(VDW )=144.550 E(ELEC)=461.809 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=14.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2931.798 E(kin)=10756.142 temperature=498.204 | | Etotal =-13687.940 grad(E)=35.406 E(BOND)=3471.964 E(ANGL)=3113.286 | | E(DIHE)=2706.816 E(IMPR)=293.475 E(VDW )=186.704 E(ELEC)=-23569.574 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=89.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2837.909 E(kin)=10811.980 temperature=500.790 | | Etotal =-13649.889 grad(E)=35.465 E(BOND)=3425.005 E(ANGL)=3144.232 | | E(DIHE)=2707.252 E(IMPR)=303.330 E(VDW )=204.473 E(ELEC)=-23581.505 | | E(HARM)=0.000 E(CDIH)=28.286 E(NCS )=0.000 E(NOE )=119.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.243 E(kin)=67.486 temperature=3.126 | | Etotal =89.475 grad(E)=0.290 E(BOND)=51.584 E(ANGL)=60.132 | | E(DIHE)=9.421 E(IMPR)=18.720 E(VDW )=61.891 E(ELEC)=40.740 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=16.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2190.476 E(kin)=10804.825 temperature=500.459 | | Etotal =-12995.301 grad(E)=35.963 E(BOND)=3512.549 E(ANGL)=3199.564 | | E(DIHE)=2763.389 E(IMPR)=310.616 E(VDW )=416.248 E(ELEC)=-23342.654 | | E(HARM)=0.000 E(CDIH)=28.024 E(NCS )=0.000 E(NOE )=116.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=683.093 E(kin)=66.816 temperature=3.095 | | Etotal =681.470 grad(E)=0.573 E(BOND)=111.515 E(ANGL)=63.869 | | E(DIHE)=85.579 E(IMPR)=17.458 E(VDW )=148.433 E(ELEC)=455.423 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=14.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2801.034 E(kin)=10792.915 temperature=499.907 | | Etotal =-13593.949 grad(E)=35.591 E(BOND)=3472.844 E(ANGL)=3169.485 | | E(DIHE)=2686.747 E(IMPR)=302.829 E(VDW )=249.844 E(ELEC)=-23619.191 | | E(HARM)=0.000 E(CDIH)=20.180 E(NCS )=0.000 E(NOE )=123.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2839.683 E(kin)=10779.424 temperature=499.282 | | Etotal =-13619.107 grad(E)=35.489 E(BOND)=3422.434 E(ANGL)=3156.370 | | E(DIHE)=2694.642 E(IMPR)=288.630 E(VDW )=270.887 E(ELEC)=-23580.086 | | E(HARM)=0.000 E(CDIH)=24.469 E(NCS )=0.000 E(NOE )=103.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.242 E(kin)=42.736 temperature=1.979 | | Etotal =43.510 grad(E)=0.151 E(BOND)=47.430 E(ANGL)=41.059 | | E(DIHE)=18.039 E(IMPR)=9.319 E(VDW )=32.540 E(ELEC)=47.789 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=11.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2214.521 E(kin)=10803.884 temperature=500.415 | | Etotal =-13018.405 grad(E)=35.945 E(BOND)=3509.211 E(ANGL)=3197.965 | | E(DIHE)=2760.843 E(IMPR)=309.801 E(VDW )=410.865 E(ELEC)=-23351.448 | | E(HARM)=0.000 E(CDIH)=27.892 E(NCS )=0.000 E(NOE )=116.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=681.475 E(kin)=66.255 temperature=3.069 | | Etotal =679.081 grad(E)=0.570 E(BOND)=111.121 E(ANGL)=63.696 | | E(DIHE)=85.048 E(IMPR)=17.718 E(VDW )=148.355 E(ELEC)=449.248 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=14.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2827.492 E(kin)=10721.303 temperature=496.590 | | Etotal =-13548.794 grad(E)=35.667 E(BOND)=3543.327 E(ANGL)=3123.743 | | E(DIHE)=2688.109 E(IMPR)=311.124 E(VDW )=302.515 E(ELEC)=-23658.088 | | E(HARM)=0.000 E(CDIH)=28.272 E(NCS )=0.000 E(NOE )=112.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.246 E(kin)=10796.489 temperature=500.073 | | Etotal =-13654.735 grad(E)=35.530 E(BOND)=3430.532 E(ANGL)=3158.277 | | E(DIHE)=2684.839 E(IMPR)=296.896 E(VDW )=226.759 E(ELEC)=-23593.390 | | E(HARM)=0.000 E(CDIH)=26.793 E(NCS )=0.000 E(NOE )=114.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.936 E(kin)=66.140 temperature=3.063 | | Etotal =73.526 grad(E)=0.244 E(BOND)=52.682 E(ANGL)=44.381 | | E(DIHE)=10.299 E(IMPR)=8.591 E(VDW )=50.157 E(ELEC)=45.760 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=10.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2237.511 E(kin)=10803.620 temperature=500.403 | | Etotal =-13041.131 grad(E)=35.931 E(BOND)=3506.401 E(ANGL)=3196.547 | | E(DIHE)=2758.129 E(IMPR)=309.341 E(VDW )=404.289 E(ELEC)=-23360.089 | | E(HARM)=0.000 E(CDIH)=27.853 E(NCS )=0.000 E(NOE )=116.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=679.823 E(kin)=66.265 temperature=3.069 | | Etotal =677.361 grad(E)=0.567 E(BOND)=110.541 E(ANGL)=63.536 | | E(DIHE)=84.720 E(IMPR)=17.638 E(VDW )=149.934 E(ELEC)=443.516 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=14.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2803.360 E(kin)=10886.277 temperature=504.232 | | Etotal =-13689.637 grad(E)=35.212 E(BOND)=3397.003 E(ANGL)=3125.268 | | E(DIHE)=2675.828 E(IMPR)=304.814 E(VDW )=161.089 E(ELEC)=-23490.563 | | E(HARM)=0.000 E(CDIH)=15.491 E(NCS )=0.000 E(NOE )=121.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2751.477 E(kin)=10794.445 temperature=499.978 | | Etotal =-13545.923 grad(E)=35.632 E(BOND)=3431.013 E(ANGL)=3184.958 | | E(DIHE)=2660.252 E(IMPR)=316.091 E(VDW )=273.525 E(ELEC)=-23547.882 | | E(HARM)=0.000 E(CDIH)=25.844 E(NCS )=0.000 E(NOE )=110.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.967 E(kin)=56.319 temperature=2.609 | | Etotal =61.871 grad(E)=0.199 E(BOND)=44.935 E(ANGL)=32.842 | | E(DIHE)=12.363 E(IMPR)=10.792 E(VDW )=55.981 E(ELEC)=66.237 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=7.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2255.234 E(kin)=10803.304 temperature=500.388 | | Etotal =-13058.537 grad(E)=35.920 E(BOND)=3503.801 E(ANGL)=3196.148 | | E(DIHE)=2754.754 E(IMPR)=309.573 E(VDW )=399.780 E(ELEC)=-23366.564 | | E(HARM)=0.000 E(CDIH)=27.784 E(NCS )=0.000 E(NOE )=116.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=674.581 E(kin)=65.968 temperature=3.056 | | Etotal =672.022 grad(E)=0.561 E(BOND)=109.803 E(ANGL)=62.764 | | E(DIHE)=85.172 E(IMPR)=17.490 E(VDW )=149.608 E(ELEC)=437.320 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=14.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2903.612 E(kin)=10768.875 temperature=498.794 | | Etotal =-13672.487 grad(E)=35.598 E(BOND)=3402.664 E(ANGL)=3155.574 | | E(DIHE)=2684.409 E(IMPR)=305.774 E(VDW )=164.992 E(ELEC)=-23553.723 | | E(HARM)=0.000 E(CDIH)=26.366 E(NCS )=0.000 E(NOE )=141.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2864.059 E(kin)=10806.001 temperature=500.513 | | Etotal =-13670.060 grad(E)=35.548 E(BOND)=3412.476 E(ANGL)=3187.313 | | E(DIHE)=2688.279 E(IMPR)=305.800 E(VDW )=117.851 E(ELEC)=-23537.817 | | E(HARM)=0.000 E(CDIH)=26.846 E(NCS )=0.000 E(NOE )=129.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.658 E(kin)=44.975 temperature=2.083 | | Etotal =56.672 grad(E)=0.210 E(BOND)=36.406 E(ANGL)=53.390 | | E(DIHE)=11.684 E(IMPR)=7.109 E(VDW )=38.471 E(ELEC)=46.713 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=8.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2275.528 E(kin)=10803.393 temperature=500.393 | | Etotal =-13078.922 grad(E)=35.908 E(BOND)=3500.757 E(ANGL)=3195.853 | | E(DIHE)=2752.538 E(IMPR)=309.448 E(VDW )=390.383 E(ELEC)=-23372.273 | | E(HARM)=0.000 E(CDIH)=27.752 E(NCS )=0.000 E(NOE )=116.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=672.228 E(kin)=65.379 temperature=3.028 | | Etotal =669.863 grad(E)=0.557 E(BOND)=109.397 E(ANGL)=62.495 | | E(DIHE)=84.613 E(IMPR)=17.258 E(VDW )=155.714 E(ELEC)=431.152 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=14.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2889.744 E(kin)=10858.981 temperature=502.967 | | Etotal =-13748.725 grad(E)=35.447 E(BOND)=3399.796 E(ANGL)=3068.798 | | E(DIHE)=2680.906 E(IMPR)=319.049 E(VDW )=116.960 E(ELEC)=-23497.526 | | E(HARM)=0.000 E(CDIH)=37.801 E(NCS )=0.000 E(NOE )=125.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2911.404 E(kin)=10795.558 temperature=500.030 | | Etotal =-13706.961 grad(E)=35.514 E(BOND)=3413.205 E(ANGL)=3146.282 | | E(DIHE)=2679.461 E(IMPR)=309.523 E(VDW )=131.761 E(ELEC)=-23549.704 | | E(HARM)=0.000 E(CDIH)=27.032 E(NCS )=0.000 E(NOE )=135.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.866 E(kin)=39.735 temperature=1.840 | | Etotal =43.179 grad(E)=0.184 E(BOND)=39.449 E(ANGL)=34.333 | | E(DIHE)=8.693 E(IMPR)=4.541 E(VDW )=15.472 E(ELEC)=36.131 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=12.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2296.040 E(kin)=10803.141 temperature=500.381 | | Etotal =-13099.181 grad(E)=35.895 E(BOND)=3497.933 E(ANGL)=3194.254 | | E(DIHE)=2750.181 E(IMPR)=309.450 E(VDW )=382.040 E(ELEC)=-23377.996 | | E(HARM)=0.000 E(CDIH)=27.729 E(NCS )=0.000 E(NOE )=117.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=670.782 E(kin)=64.725 temperature=2.998 | | Etotal =668.292 grad(E)=0.553 E(BOND)=108.955 E(ANGL)=62.404 | | E(DIHE)=84.247 E(IMPR)=16.997 E(VDW )=159.876 E(ELEC)=425.347 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=14.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2843.215 E(kin)=10848.530 temperature=502.483 | | Etotal =-13691.745 grad(E)=35.259 E(BOND)=3396.876 E(ANGL)=3121.512 | | E(DIHE)=2686.228 E(IMPR)=314.609 E(VDW )=92.790 E(ELEC)=-23450.297 | | E(HARM)=0.000 E(CDIH)=33.304 E(NCS )=0.000 E(NOE )=113.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2869.825 E(kin)=10788.640 temperature=499.709 | | Etotal =-13658.465 grad(E)=35.513 E(BOND)=3422.406 E(ANGL)=3179.649 | | E(DIHE)=2677.044 E(IMPR)=316.920 E(VDW )=168.909 E(ELEC)=-23577.869 | | E(HARM)=0.000 E(CDIH)=28.691 E(NCS )=0.000 E(NOE )=125.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.856 E(kin)=36.179 temperature=1.676 | | Etotal =43.874 grad(E)=0.183 E(BOND)=53.917 E(ANGL)=52.431 | | E(DIHE)=8.066 E(IMPR)=4.491 E(VDW )=60.679 E(ELEC)=94.118 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=10.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2313.971 E(kin)=10802.688 temperature=500.360 | | Etotal =-13116.659 grad(E)=35.883 E(BOND)=3495.573 E(ANGL)=3193.798 | | E(DIHE)=2747.895 E(IMPR)=309.683 E(VDW )=375.380 E(ELEC)=-23384.242 | | E(HARM)=0.000 E(CDIH)=27.759 E(NCS )=0.000 E(NOE )=117.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=667.741 E(kin)=64.076 temperature=2.968 | | Etotal =664.972 grad(E)=0.550 E(BOND)=108.461 E(ANGL)=62.169 | | E(DIHE)=83.903 E(IMPR)=16.799 E(VDW )=162.024 E(ELEC)=420.419 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=14.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2772.735 E(kin)=10901.201 temperature=504.923 | | Etotal =-13673.935 grad(E)=35.049 E(BOND)=3425.213 E(ANGL)=3152.135 | | E(DIHE)=2684.761 E(IMPR)=309.177 E(VDW )=257.775 E(ELEC)=-23665.369 | | E(HARM)=0.000 E(CDIH)=33.294 E(NCS )=0.000 E(NOE )=129.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2792.084 E(kin)=10786.471 temperature=499.609 | | Etotal =-13578.555 grad(E)=35.549 E(BOND)=3415.612 E(ANGL)=3188.404 | | E(DIHE)=2680.923 E(IMPR)=305.670 E(VDW )=178.572 E(ELEC)=-23498.625 | | E(HARM)=0.000 E(CDIH)=28.471 E(NCS )=0.000 E(NOE )=122.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.673 E(kin)=58.850 temperature=2.726 | | Etotal =64.413 grad(E)=0.311 E(BOND)=39.481 E(ANGL)=52.873 | | E(DIHE)=12.648 E(IMPR)=5.264 E(VDW )=43.145 E(ELEC)=69.325 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=11.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2328.459 E(kin)=10802.196 temperature=500.337 | | Etotal =-13130.655 grad(E)=35.873 E(BOND)=3493.150 E(ANGL)=3193.634 | | E(DIHE)=2745.866 E(IMPR)=309.562 E(VDW )=369.416 E(ELEC)=-23387.708 | | E(HARM)=0.000 E(CDIH)=27.781 E(NCS )=0.000 E(NOE )=117.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=662.662 E(kin)=63.984 temperature=2.964 | | Etotal =659.684 grad(E)=0.547 E(BOND)=107.900 E(ANGL)=61.915 | | E(DIHE)=83.445 E(IMPR)=16.582 E(VDW )=163.251 E(ELEC)=414.640 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=14.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2797.147 E(kin)=10800.989 temperature=500.281 | | Etotal =-13598.136 grad(E)=35.337 E(BOND)=3424.639 E(ANGL)=3152.425 | | E(DIHE)=2671.100 E(IMPR)=321.052 E(VDW )=294.216 E(ELEC)=-23590.070 | | E(HARM)=0.000 E(CDIH)=29.094 E(NCS )=0.000 E(NOE )=99.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.345 E(kin)=10797.252 temperature=500.108 | | Etotal =-13584.597 grad(E)=35.570 E(BOND)=3429.449 E(ANGL)=3168.964 | | E(DIHE)=2672.973 E(IMPR)=311.761 E(VDW )=271.016 E(ELEC)=-23589.883 | | E(HARM)=0.000 E(CDIH)=28.843 E(NCS )=0.000 E(NOE )=122.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.957 E(kin)=47.356 temperature=2.193 | | Etotal =52.124 grad(E)=0.296 E(BOND)=52.516 E(ANGL)=50.133 | | E(DIHE)=7.747 E(IMPR)=7.391 E(VDW )=23.967 E(ELEC)=34.845 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=9.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2341.956 E(kin)=10802.051 temperature=500.330 | | Etotal =-13144.007 grad(E)=35.864 E(BOND)=3491.276 E(ANGL)=3192.909 | | E(DIHE)=2743.722 E(IMPR)=309.626 E(VDW )=366.522 E(ELEC)=-23393.655 | | E(HARM)=0.000 E(CDIH)=27.812 E(NCS )=0.000 E(NOE )=117.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=657.440 E(kin)=63.563 temperature=2.944 | | Etotal =654.481 grad(E)=0.544 E(BOND)=107.224 E(ANGL)=61.741 | | E(DIHE)=83.136 E(IMPR)=16.390 E(VDW )=161.742 E(ELEC)=409.966 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=14.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2701.049 E(kin)=10863.487 temperature=503.176 | | Etotal =-13564.536 grad(E)=35.278 E(BOND)=3432.275 E(ANGL)=3190.529 | | E(DIHE)=2675.077 E(IMPR)=307.929 E(VDW )=229.404 E(ELEC)=-23524.362 | | E(HARM)=0.000 E(CDIH)=22.047 E(NCS )=0.000 E(NOE )=102.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.942 E(kin)=10783.900 temperature=499.490 | | Etotal =-13560.842 grad(E)=35.521 E(BOND)=3417.127 E(ANGL)=3190.414 | | E(DIHE)=2682.875 E(IMPR)=309.189 E(VDW )=139.941 E(ELEC)=-23441.032 | | E(HARM)=0.000 E(CDIH)=28.725 E(NCS )=0.000 E(NOE )=111.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.787 E(kin)=62.185 temperature=2.880 | | Etotal =75.362 grad(E)=0.242 E(BOND)=56.046 E(ANGL)=61.932 | | E(DIHE)=10.412 E(IMPR)=8.848 E(VDW )=68.816 E(ELEC)=70.556 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=14.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2354.384 E(kin)=10801.532 temperature=500.306 | | Etotal =-13155.916 grad(E)=35.854 E(BOND)=3489.158 E(ANGL)=3192.837 | | E(DIHE)=2741.983 E(IMPR)=309.614 E(VDW )=360.048 E(ELEC)=-23395.008 | | E(HARM)=0.000 E(CDIH)=27.838 E(NCS )=0.000 E(NOE )=117.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=652.058 E(kin)=63.596 temperature=2.946 | | Etotal =648.916 grad(E)=0.540 E(BOND)=106.821 E(ANGL)=61.748 | | E(DIHE)=82.584 E(IMPR)=16.223 E(VDW )=164.235 E(ELEC)=404.320 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=14.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2792.546 E(kin)=10774.724 temperature=499.065 | | Etotal =-13567.270 grad(E)=35.431 E(BOND)=3457.546 E(ANGL)=3160.149 | | E(DIHE)=2674.510 E(IMPR)=299.509 E(VDW )=223.050 E(ELEC)=-23527.978 | | E(HARM)=0.000 E(CDIH)=20.262 E(NCS )=0.000 E(NOE )=125.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2791.206 E(kin)=10804.203 temperature=500.430 | | Etotal =-13595.409 grad(E)=35.579 E(BOND)=3424.859 E(ANGL)=3198.309 | | E(DIHE)=2669.762 E(IMPR)=316.096 E(VDW )=216.723 E(ELEC)=-23568.884 | | E(HARM)=0.000 E(CDIH)=30.902 E(NCS )=0.000 E(NOE )=116.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.428 E(kin)=58.230 temperature=2.697 | | Etotal =63.479 grad(E)=0.230 E(BOND)=44.900 E(ANGL)=35.314 | | E(DIHE)=5.700 E(IMPR)=14.362 E(VDW )=19.784 E(ELEC)=26.027 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2366.518 E(kin)=10801.606 temperature=500.310 | | Etotal =-13168.124 grad(E)=35.847 E(BOND)=3487.372 E(ANGL)=3192.989 | | E(DIHE)=2739.977 E(IMPR)=309.794 E(VDW )=356.067 E(ELEC)=-23399.838 | | E(HARM)=0.000 E(CDIH)=27.923 E(NCS )=0.000 E(NOE )=117.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=646.977 E(kin)=63.454 temperature=2.939 | | Etotal =643.990 grad(E)=0.536 E(BOND)=106.120 E(ANGL)=61.175 | | E(DIHE)=82.294 E(IMPR)=16.209 E(VDW )=163.675 E(ELEC)=399.711 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=14.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2722.917 E(kin)=10737.550 temperature=497.343 | | Etotal =-13460.467 grad(E)=35.908 E(BOND)=3458.888 E(ANGL)=3205.428 | | E(DIHE)=2661.688 E(IMPR)=316.962 E(VDW )=141.722 E(ELEC)=-23393.740 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=128.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.938 E(kin)=10787.189 temperature=499.642 | | Etotal =-13572.127 grad(E)=35.587 E(BOND)=3417.316 E(ANGL)=3170.800 | | E(DIHE)=2670.739 E(IMPR)=306.481 E(VDW )=197.786 E(ELEC)=-23488.729 | | E(HARM)=0.000 E(CDIH)=27.726 E(NCS )=0.000 E(NOE )=125.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.300 E(kin)=76.691 temperature=3.552 | | Etotal =96.544 grad(E)=0.324 E(BOND)=41.009 E(ANGL)=51.429 | | E(DIHE)=4.485 E(IMPR)=8.385 E(VDW )=38.155 E(ELEC)=48.540 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=9.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2377.827 E(kin)=10801.217 temperature=500.292 | | Etotal =-13179.043 grad(E)=35.840 E(BOND)=3485.478 E(ANGL)=3192.390 | | E(DIHE)=2738.106 E(IMPR)=309.704 E(VDW )=351.789 E(ELEC)=-23402.241 | | E(HARM)=0.000 E(CDIH)=27.918 E(NCS )=0.000 E(NOE )=117.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=641.848 E(kin)=63.891 temperature=2.959 | | Etotal =638.795 grad(E)=0.533 E(BOND)=105.507 E(ANGL)=61.038 | | E(DIHE)=81.951 E(IMPR)=16.057 E(VDW )=163.596 E(ELEC)=394.617 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=14.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2867.295 E(kin)=10826.411 temperature=501.459 | | Etotal =-13693.706 grad(E)=35.463 E(BOND)=3409.505 E(ANGL)=3150.566 | | E(DIHE)=2664.339 E(IMPR)=299.450 E(VDW )=48.689 E(ELEC)=-23393.988 | | E(HARM)=0.000 E(CDIH)=33.621 E(NCS )=0.000 E(NOE )=94.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.580 E(kin)=10814.773 temperature=500.920 | | Etotal =-13591.353 grad(E)=35.606 E(BOND)=3419.376 E(ANGL)=3170.648 | | E(DIHE)=2666.342 E(IMPR)=313.199 E(VDW )=143.201 E(ELEC)=-23446.251 | | E(HARM)=0.000 E(CDIH)=28.543 E(NCS )=0.000 E(NOE )=113.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.872 E(kin)=51.569 temperature=2.389 | | Etotal =78.374 grad(E)=0.247 E(BOND)=33.806 E(ANGL)=42.258 | | E(DIHE)=9.567 E(IMPR)=10.379 E(VDW )=55.707 E(ELEC)=70.878 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=9.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2388.320 E(kin)=10801.573 temperature=500.308 | | Etotal =-13189.894 grad(E)=35.834 E(BOND)=3483.739 E(ANGL)=3191.817 | | E(DIHE)=2736.217 E(IMPR)=309.796 E(VDW )=346.300 E(ELEC)=-23403.399 | | E(HARM)=0.000 E(CDIH)=27.934 E(NCS )=0.000 E(NOE )=117.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=636.619 E(kin)=63.634 temperature=2.947 | | Etotal =633.907 grad(E)=0.529 E(BOND)=104.789 E(ANGL)=60.718 | | E(DIHE)=81.692 E(IMPR)=15.943 E(VDW )=165.094 E(ELEC)=389.623 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=14.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2607.842 E(kin)=10752.739 temperature=498.046 | | Etotal =-13360.582 grad(E)=36.155 E(BOND)=3449.273 E(ANGL)=3183.035 | | E(DIHE)=2653.287 E(IMPR)=287.426 E(VDW )=62.891 E(ELEC)=-23192.525 | | E(HARM)=0.000 E(CDIH)=43.089 E(NCS )=0.000 E(NOE )=152.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2692.521 E(kin)=10762.975 temperature=498.520 | | Etotal =-13455.496 grad(E)=35.653 E(BOND)=3430.148 E(ANGL)=3204.794 | | E(DIHE)=2665.189 E(IMPR)=295.972 E(VDW )=70.080 E(ELEC)=-23278.271 | | E(HARM)=0.000 E(CDIH)=28.732 E(NCS )=0.000 E(NOE )=127.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.636 E(kin)=59.561 temperature=2.759 | | Etotal =100.538 grad(E)=0.215 E(BOND)=34.247 E(ANGL)=40.896 | | E(DIHE)=16.997 E(IMPR)=7.464 E(VDW )=77.577 E(ELEC)=113.307 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=17.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2396.120 E(kin)=10800.584 temperature=500.262 | | Etotal =-13196.704 grad(E)=35.829 E(BOND)=3482.364 E(ANGL)=3192.150 | | E(DIHE)=2734.396 E(IMPR)=309.442 E(VDW )=339.217 E(ELEC)=-23400.190 | | E(HARM)=0.000 E(CDIH)=27.955 E(NCS )=0.000 E(NOE )=117.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=630.463 E(kin)=63.825 temperature=2.956 | | Etotal =627.340 grad(E)=0.524 E(BOND)=103.928 E(ANGL)=60.326 | | E(DIHE)=81.461 E(IMPR)=15.933 E(VDW )=169.167 E(ELEC)=385.531 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=14.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2670.495 E(kin)=10794.736 temperature=499.992 | | Etotal =-13465.231 grad(E)=35.722 E(BOND)=3411.038 E(ANGL)=3216.170 | | E(DIHE)=2637.489 E(IMPR)=308.429 E(VDW )=238.322 E(ELEC)=-23415.741 | | E(HARM)=0.000 E(CDIH)=28.090 E(NCS )=0.000 E(NOE )=110.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2673.587 E(kin)=10802.188 temperature=500.337 | | Etotal =-13475.775 grad(E)=35.662 E(BOND)=3440.416 E(ANGL)=3205.321 | | E(DIHE)=2633.472 E(IMPR)=302.824 E(VDW )=120.696 E(ELEC)=-23336.714 | | E(HARM)=0.000 E(CDIH)=28.534 E(NCS )=0.000 E(NOE )=129.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.573 E(kin)=56.943 temperature=2.637 | | Etotal =62.033 grad(E)=0.208 E(BOND)=41.213 E(ANGL)=37.630 | | E(DIHE)=7.276 E(IMPR)=8.585 E(VDW )=53.926 E(ELEC)=55.329 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=12.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2403.057 E(kin)=10800.624 temperature=500.264 | | Etotal =-13203.681 grad(E)=35.825 E(BOND)=3481.316 E(ANGL)=3192.479 | | E(DIHE)=2731.873 E(IMPR)=309.277 E(VDW )=333.754 E(ELEC)=-23398.603 | | E(HARM)=0.000 E(CDIH)=27.969 E(NCS )=0.000 E(NOE )=118.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=624.071 E(kin)=63.663 temperature=2.949 | | Etotal =621.057 grad(E)=0.519 E(BOND)=103.036 E(ANGL)=59.899 | | E(DIHE)=81.973 E(IMPR)=15.825 E(VDW )=170.701 E(ELEC)=380.911 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=14.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7243 SELRPN: 0 atoms have been selected out of 7243 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.06064 -0.04928 -0.00111 ang. mom. [amu A/ps] : 142416.60755 -1772.00015-255909.32287 kin. ener. [Kcal/mol] : 2.64294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20767 exclusions, 7575 interactions(1-4) and 13192 GB exclusions NBONDS: found 942989 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-657.403 E(kin)=10910.458 temperature=505.352 | | Etotal =-11567.860 grad(E)=35.158 E(BOND)=3335.682 E(ANGL)=3307.199 | | E(DIHE)=4395.814 E(IMPR)=431.800 E(VDW )=238.322 E(ELEC)=-23415.741 | | E(HARM)=0.000 E(CDIH)=28.090 E(NCS )=0.000 E(NOE )=110.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1039.968 E(kin)=10796.053 temperature=500.053 | | Etotal =-11836.021 grad(E)=35.815 E(BOND)=3441.764 E(ANGL)=3227.611 | | E(DIHE)=4190.552 E(IMPR)=374.172 E(VDW )=139.910 E(ELEC)=-23388.405 | | E(HARM)=0.000 E(CDIH)=20.491 E(NCS )=0.000 E(NOE )=157.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-870.613 E(kin)=10842.089 temperature=502.185 | | Etotal =-11712.702 grad(E)=35.986 E(BOND)=3487.431 E(ANGL)=3250.435 | | E(DIHE)=4248.935 E(IMPR)=394.682 E(VDW )=102.794 E(ELEC)=-23361.627 | | E(HARM)=0.000 E(CDIH)=28.326 E(NCS )=0.000 E(NOE )=136.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.873 E(kin)=57.841 temperature=2.679 | | Etotal =134.453 grad(E)=0.273 E(BOND)=54.663 E(ANGL)=44.491 | | E(DIHE)=48.419 E(IMPR)=16.948 E(VDW )=42.616 E(ELEC)=38.833 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=13.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1086.722 E(kin)=10668.728 temperature=494.155 | | Etotal =-11755.451 grad(E)=36.063 E(BOND)=3490.659 E(ANGL)=3190.372 | | E(DIHE)=4162.689 E(IMPR)=366.541 E(VDW )=142.348 E(ELEC)=-23260.839 | | E(HARM)=0.000 E(CDIH)=26.226 E(NCS )=0.000 E(NOE )=126.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1080.314 E(kin)=10799.152 temperature=500.196 | | Etotal =-11879.466 grad(E)=35.789 E(BOND)=3456.857 E(ANGL)=3210.861 | | E(DIHE)=4168.315 E(IMPR)=356.300 E(VDW )=149.878 E(ELEC)=-23381.997 | | E(HARM)=0.000 E(CDIH)=27.901 E(NCS )=0.000 E(NOE )=132.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.744 E(kin)=73.455 temperature=3.402 | | Etotal =78.421 grad(E)=0.393 E(BOND)=59.666 E(ANGL)=53.866 | | E(DIHE)=11.181 E(IMPR)=9.266 E(VDW )=33.347 E(ELEC)=55.457 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=10.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-975.464 E(kin)=10820.621 temperature=501.190 | | Etotal =-11796.084 grad(E)=35.887 E(BOND)=3472.144 E(ANGL)=3230.648 | | E(DIHE)=4208.625 E(IMPR)=375.491 E(VDW )=126.336 E(ELEC)=-23371.812 | | E(HARM)=0.000 E(CDIH)=28.114 E(NCS )=0.000 E(NOE )=134.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.973 E(kin)=69.509 temperature=3.220 | | Etotal =138.081 grad(E)=0.352 E(BOND)=59.226 E(ANGL)=53.217 | | E(DIHE)=53.475 E(IMPR)=23.555 E(VDW )=44.926 E(ELEC)=48.943 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=12.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1152.946 E(kin)=10722.139 temperature=496.629 | | Etotal =-11875.085 grad(E)=36.105 E(BOND)=3542.922 E(ANGL)=3188.525 | | E(DIHE)=4185.391 E(IMPR)=400.503 E(VDW )=145.108 E(ELEC)=-23477.979 | | E(HARM)=0.000 E(CDIH)=24.151 E(NCS )=0.000 E(NOE )=116.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1095.323 E(kin)=10805.232 temperature=500.478 | | Etotal =-11900.555 grad(E)=35.807 E(BOND)=3461.839 E(ANGL)=3215.131 | | E(DIHE)=4148.011 E(IMPR)=377.879 E(VDW )=173.401 E(ELEC)=-23428.711 | | E(HARM)=0.000 E(CDIH)=27.682 E(NCS )=0.000 E(NOE )=124.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.669 E(kin)=53.081 temperature=2.459 | | Etotal =77.889 grad(E)=0.244 E(BOND)=38.737 E(ANGL)=38.211 | | E(DIHE)=17.005 E(IMPR)=13.997 E(VDW )=37.773 E(ELEC)=84.950 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=4.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1015.417 E(kin)=10815.491 temperature=500.953 | | Etotal =-11830.908 grad(E)=35.861 E(BOND)=3468.709 E(ANGL)=3225.476 | | E(DIHE)=4188.420 E(IMPR)=376.287 E(VDW )=142.024 E(ELEC)=-23390.778 | | E(HARM)=0.000 E(CDIH)=27.970 E(NCS )=0.000 E(NOE )=130.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.610 E(kin)=64.906 temperature=3.006 | | Etotal =130.990 grad(E)=0.322 E(BOND)=53.500 E(ANGL)=49.277 | | E(DIHE)=53.097 E(IMPR)=20.892 E(VDW )=48.098 E(ELEC)=68.716 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=11.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1052.816 E(kin)=10803.720 temperature=500.408 | | Etotal =-11856.536 grad(E)=35.954 E(BOND)=3498.899 E(ANGL)=3278.207 | | E(DIHE)=4117.543 E(IMPR)=389.214 E(VDW )=263.109 E(ELEC)=-23576.913 | | E(HARM)=0.000 E(CDIH)=39.433 E(NCS )=0.000 E(NOE )=133.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1067.441 E(kin)=10784.168 temperature=499.502 | | Etotal =-11851.610 grad(E)=35.817 E(BOND)=3466.579 E(ANGL)=3237.061 | | E(DIHE)=4155.465 E(IMPR)=378.187 E(VDW )=187.009 E(ELEC)=-23448.244 | | E(HARM)=0.000 E(CDIH)=29.394 E(NCS )=0.000 E(NOE )=142.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.603 E(kin)=55.642 temperature=2.577 | | Etotal =60.663 grad(E)=0.327 E(BOND)=49.706 E(ANGL)=51.384 | | E(DIHE)=29.568 E(IMPR)=8.123 E(VDW )=39.314 E(ELEC)=49.466 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=14.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1028.423 E(kin)=10807.661 temperature=500.590 | | Etotal =-11836.083 grad(E)=35.850 E(BOND)=3468.177 E(ANGL)=3228.372 | | E(DIHE)=4180.182 E(IMPR)=376.762 E(VDW )=153.271 E(ELEC)=-23405.145 | | E(HARM)=0.000 E(CDIH)=28.326 E(NCS )=0.000 E(NOE )=133.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.134 E(kin)=64.168 temperature=2.972 | | Etotal =117.768 grad(E)=0.324 E(BOND)=52.586 E(ANGL)=50.064 | | E(DIHE)=50.365 E(IMPR)=18.561 E(VDW )=50.009 E(ELEC)=69.082 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=13.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.00243 0.02145 0.03953 ang. mom. [amu A/ps] : 207313.74993 578665.30902-103940.44362 kin. ener. [Kcal/mol] : 0.87811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1428.512 E(kin)=10254.848 temperature=474.985 | | Etotal =-11683.361 grad(E)=35.361 E(BOND)=3422.148 E(ANGL)=3372.448 | | E(DIHE)=4117.543 E(IMPR)=544.899 E(VDW )=263.109 E(ELEC)=-23576.913 | | E(HARM)=0.000 E(CDIH)=39.433 E(NCS )=0.000 E(NOE )=133.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1969.103 E(kin)=10300.414 temperature=477.096 | | Etotal =-12269.518 grad(E)=35.064 E(BOND)=3387.753 E(ANGL)=3068.725 | | E(DIHE)=4202.855 E(IMPR)=434.430 E(VDW )=95.048 E(ELEC)=-23590.797 | | E(HARM)=0.000 E(CDIH)=24.262 E(NCS )=0.000 E(NOE )=108.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.802 E(kin)=10323.387 temperature=478.160 | | Etotal =-12151.189 grad(E)=35.251 E(BOND)=3363.068 E(ANGL)=3179.255 | | E(DIHE)=4155.296 E(IMPR)=459.916 E(VDW )=102.709 E(ELEC)=-23562.877 | | E(HARM)=0.000 E(CDIH)=25.485 E(NCS )=0.000 E(NOE )=125.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.766 E(kin)=83.344 temperature=3.860 | | Etotal =171.538 grad(E)=0.258 E(BOND)=64.189 E(ANGL)=84.755 | | E(DIHE)=28.400 E(IMPR)=21.392 E(VDW )=61.234 E(ELEC)=33.868 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2015.901 E(kin)=10353.944 temperature=479.575 | | Etotal =-12369.846 grad(E)=34.717 E(BOND)=3315.022 E(ANGL)=3082.403 | | E(DIHE)=4156.660 E(IMPR)=400.498 E(VDW )=69.861 E(ELEC)=-23546.020 | | E(HARM)=0.000 E(CDIH)=18.853 E(NCS )=0.000 E(NOE )=132.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.693 E(kin)=10261.396 temperature=475.288 | | Etotal =-12252.089 grad(E)=35.110 E(BOND)=3344.025 E(ANGL)=3111.331 | | E(DIHE)=4194.085 E(IMPR)=409.809 E(VDW )=131.896 E(ELEC)=-23599.713 | | E(HARM)=0.000 E(CDIH)=27.375 E(NCS )=0.000 E(NOE )=129.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.553 E(kin)=43.222 temperature=2.002 | | Etotal =45.550 grad(E)=0.160 E(BOND)=45.617 E(ANGL)=41.215 | | E(DIHE)=18.300 E(IMPR)=15.461 E(VDW )=47.352 E(ELEC)=85.895 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=10.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1909.247 E(kin)=10292.392 temperature=476.724 | | Etotal =-12201.639 grad(E)=35.181 E(BOND)=3353.546 E(ANGL)=3145.293 | | E(DIHE)=4174.691 E(IMPR)=434.863 E(VDW )=117.302 E(ELEC)=-23581.295 | | E(HARM)=0.000 E(CDIH)=26.430 E(NCS )=0.000 E(NOE )=127.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.436 E(kin)=73.266 temperature=3.394 | | Etotal =135.260 grad(E)=0.226 E(BOND)=56.491 E(ANGL)=74.796 | | E(DIHE)=30.771 E(IMPR)=31.241 E(VDW )=56.647 E(ELEC)=67.836 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=9.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2127.416 E(kin)=10199.877 temperature=472.439 | | Etotal =-12327.293 grad(E)=34.952 E(BOND)=3375.012 E(ANGL)=3105.530 | | E(DIHE)=4209.448 E(IMPR)=388.557 E(VDW )=133.591 E(ELEC)=-23708.330 | | E(HARM)=0.000 E(CDIH)=32.215 E(NCS )=0.000 E(NOE )=136.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2051.036 E(kin)=10265.674 temperature=475.486 | | Etotal =-12316.710 grad(E)=35.047 E(BOND)=3344.874 E(ANGL)=3087.214 | | E(DIHE)=4162.013 E(IMPR)=400.549 E(VDW )=110.079 E(ELEC)=-23584.625 | | E(HARM)=0.000 E(CDIH)=26.435 E(NCS )=0.000 E(NOE )=136.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.778 E(kin)=53.167 temperature=2.463 | | Etotal =78.251 grad(E)=0.181 E(BOND)=62.420 E(ANGL)=40.516 | | E(DIHE)=19.349 E(IMPR)=8.471 E(VDW )=46.321 E(ELEC)=47.974 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1956.510 E(kin)=10283.486 temperature=476.311 | | Etotal =-12239.996 grad(E)=35.136 E(BOND)=3350.656 E(ANGL)=3125.933 | | E(DIHE)=4170.465 E(IMPR)=423.425 E(VDW )=114.894 E(ELEC)=-23582.405 | | E(HARM)=0.000 E(CDIH)=26.432 E(NCS )=0.000 E(NOE )=130.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.630 E(kin)=68.407 temperature=3.168 | | Etotal =131.074 grad(E)=0.221 E(BOND)=58.677 E(ANGL)=70.897 | | E(DIHE)=28.138 E(IMPR)=30.598 E(VDW )=53.536 E(ELEC)=61.947 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=9.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2250.201 E(kin)=10156.980 temperature=470.452 | | Etotal =-12407.181 grad(E)=34.943 E(BOND)=3380.332 E(ANGL)=3161.239 | | E(DIHE)=4163.103 E(IMPR)=403.808 E(VDW )=234.353 E(ELEC)=-23889.494 | | E(HARM)=0.000 E(CDIH)=24.448 E(NCS )=0.000 E(NOE )=115.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2168.166 E(kin)=10269.869 temperature=475.681 | | Etotal =-12438.035 grad(E)=34.934 E(BOND)=3334.197 E(ANGL)=3106.683 | | E(DIHE)=4193.372 E(IMPR)=403.756 E(VDW )=247.055 E(ELEC)=-23870.061 | | E(HARM)=0.000 E(CDIH)=26.472 E(NCS )=0.000 E(NOE )=120.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.236 E(kin)=52.421 temperature=2.428 | | Etotal =76.156 grad(E)=0.206 E(BOND)=55.465 E(ANGL)=43.579 | | E(DIHE)=15.706 E(IMPR)=9.131 E(VDW )=64.969 E(ELEC)=100.080 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=12.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2009.424 E(kin)=10280.082 temperature=476.154 | | Etotal =-12289.506 grad(E)=35.086 E(BOND)=3346.541 E(ANGL)=3121.121 | | E(DIHE)=4176.192 E(IMPR)=418.507 E(VDW )=147.934 E(ELEC)=-23654.319 | | E(HARM)=0.000 E(CDIH)=26.442 E(NCS )=0.000 E(NOE )=128.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.275 E(kin)=65.049 temperature=3.013 | | Etotal =147.271 grad(E)=0.234 E(BOND)=58.327 E(ANGL)=65.682 | | E(DIHE)=27.457 E(IMPR)=28.206 E(VDW )=80.497 E(ELEC)=144.558 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=11.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.01627 -0.01894 -0.02752 ang. mom. [amu A/ps] : -55477.76879-252148.39104 -3499.09348 kin. ener. [Kcal/mol] : 0.59748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2384.660 E(kin)=9843.267 temperature=455.921 | | Etotal =-12227.927 grad(E)=34.467 E(BOND)=3308.774 E(ANGL)=3250.528 | | E(DIHE)=4163.103 E(IMPR)=565.331 E(VDW )=234.353 E(ELEC)=-23889.494 | | E(HARM)=0.000 E(CDIH)=24.448 E(NCS )=0.000 E(NOE )=115.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3149.305 E(kin)=9783.592 temperature=453.157 | | Etotal =-12932.898 grad(E)=33.852 E(BOND)=3158.482 E(ANGL)=3002.325 | | E(DIHE)=4164.733 E(IMPR)=464.590 E(VDW )=143.376 E(ELEC)=-24025.965 | | E(HARM)=0.000 E(CDIH)=18.659 E(NCS )=0.000 E(NOE )=140.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2891.292 E(kin)=9808.601 temperature=454.316 | | Etotal =-12699.893 grad(E)=34.250 E(BOND)=3244.023 E(ANGL)=3020.816 | | E(DIHE)=4173.913 E(IMPR)=485.790 E(VDW )=231.847 E(ELEC)=-23995.461 | | E(HARM)=0.000 E(CDIH)=22.903 E(NCS )=0.000 E(NOE )=116.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=237.283 E(kin)=72.967 temperature=3.380 | | Etotal =192.374 grad(E)=0.292 E(BOND)=73.040 E(ANGL)=64.574 | | E(DIHE)=8.435 E(IMPR)=24.133 E(VDW )=33.027 E(ELEC)=89.589 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=13.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3289.388 E(kin)=9788.998 temperature=453.408 | | Etotal =-13078.386 grad(E)=33.918 E(BOND)=3147.316 E(ANGL)=2997.132 | | E(DIHE)=4163.507 E(IMPR)=440.900 E(VDW )=275.992 E(ELEC)=-24254.633 | | E(HARM)=0.000 E(CDIH)=24.247 E(NCS )=0.000 E(NOE )=127.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.131 E(kin)=9733.683 temperature=450.846 | | Etotal =-12958.814 grad(E)=33.943 E(BOND)=3195.968 E(ANGL)=2971.689 | | E(DIHE)=4148.360 E(IMPR)=450.267 E(VDW )=193.466 E(ELEC)=-24068.613 | | E(HARM)=0.000 E(CDIH)=22.912 E(NCS )=0.000 E(NOE )=127.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.400 E(kin)=56.211 temperature=2.604 | | Etotal =62.062 grad(E)=0.248 E(BOND)=73.735 E(ANGL)=50.247 | | E(DIHE)=13.616 E(IMPR)=11.575 E(VDW )=56.848 E(ELEC)=99.572 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3058.212 E(kin)=9771.142 temperature=452.581 | | Etotal =-12829.353 grad(E)=34.097 E(BOND)=3219.995 E(ANGL)=2996.253 | | E(DIHE)=4161.137 E(IMPR)=468.029 E(VDW )=212.656 E(ELEC)=-24032.037 | | E(HARM)=0.000 E(CDIH)=22.908 E(NCS )=0.000 E(NOE )=121.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.464 E(kin)=75.134 temperature=3.480 | | Etotal =192.847 grad(E)=0.312 E(BOND)=77.221 E(ANGL)=62.854 | | E(DIHE)=17.074 E(IMPR)=25.955 E(VDW )=50.295 E(ELEC)=101.529 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=12.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3273.493 E(kin)=9649.083 temperature=446.927 | | Etotal =-12922.576 grad(E)=34.314 E(BOND)=3274.100 E(ANGL)=3044.953 | | E(DIHE)=4154.357 E(IMPR)=450.001 E(VDW )=260.281 E(ELEC)=-24256.897 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=133.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3350.919 E(kin)=9710.844 temperature=449.788 | | Etotal =-13061.763 grad(E)=33.922 E(BOND)=3193.109 E(ANGL)=2960.627 | | E(DIHE)=4168.733 E(IMPR)=453.782 E(VDW )=282.104 E(ELEC)=-24269.536 | | E(HARM)=0.000 E(CDIH)=24.905 E(NCS )=0.000 E(NOE )=124.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.969 E(kin)=60.107 temperature=2.784 | | Etotal =81.655 grad(E)=0.176 E(BOND)=55.899 E(ANGL)=33.984 | | E(DIHE)=15.470 E(IMPR)=15.985 E(VDW )=31.600 E(ELEC)=80.138 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=10.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3155.781 E(kin)=9751.042 temperature=451.650 | | Etotal =-12906.823 grad(E)=34.038 E(BOND)=3211.033 E(ANGL)=2984.378 | | E(DIHE)=4163.669 E(IMPR)=463.280 E(VDW )=235.806 E(ELEC)=-24111.203 | | E(HARM)=0.000 E(CDIH)=23.573 E(NCS )=0.000 E(NOE )=122.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.317 E(kin)=75.998 temperature=3.520 | | Etotal =197.532 grad(E)=0.286 E(BOND)=71.956 E(ANGL)=57.452 | | E(DIHE)=16.939 E(IMPR)=24.071 E(VDW )=55.597 E(ELEC)=146.791 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=11.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3502.079 E(kin)=9744.898 temperature=451.365 | | Etotal =-13246.977 grad(E)=33.733 E(BOND)=3186.154 E(ANGL)=2958.115 | | E(DIHE)=4142.497 E(IMPR)=461.646 E(VDW )=281.052 E(ELEC)=-24410.479 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=117.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3375.241 E(kin)=9744.564 temperature=451.350 | | Etotal =-13119.805 grad(E)=33.867 E(BOND)=3188.417 E(ANGL)=2960.841 | | E(DIHE)=4153.155 E(IMPR)=461.054 E(VDW )=284.556 E(ELEC)=-24317.552 | | E(HARM)=0.000 E(CDIH)=21.344 E(NCS )=0.000 E(NOE )=128.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.287 E(kin)=39.451 temperature=1.827 | | Etotal =82.870 grad(E)=0.224 E(BOND)=65.863 E(ANGL)=44.532 | | E(DIHE)=12.555 E(IMPR)=11.141 E(VDW )=40.900 E(ELEC)=60.432 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=12.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3210.646 E(kin)=9749.423 temperature=451.575 | | Etotal =-12960.069 grad(E)=33.995 E(BOND)=3205.379 E(ANGL)=2978.493 | | E(DIHE)=4161.040 E(IMPR)=462.723 E(VDW )=247.993 E(ELEC)=-24162.790 | | E(HARM)=0.000 E(CDIH)=23.016 E(NCS )=0.000 E(NOE )=124.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.324 E(kin)=68.766 temperature=3.185 | | Etotal =198.712 grad(E)=0.282 E(BOND)=71.159 E(ANGL)=55.455 | | E(DIHE)=16.593 E(IMPR)=21.599 E(VDW )=56.410 E(ELEC)=158.295 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=12.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.02469 -0.00354 -0.00288 ang. mom. [amu A/ps] : 36676.51167 90802.33705-135342.32725 kin. ener. [Kcal/mol] : 0.27279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3867.718 E(kin)=9173.651 temperature=424.906 | | Etotal =-13041.369 grad(E)=33.378 E(BOND)=3120.247 E(ANGL)=3044.971 | | E(DIHE)=4142.497 E(IMPR)=646.304 E(VDW )=281.052 E(ELEC)=-24410.479 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=117.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4471.753 E(kin)=9143.028 temperature=423.488 | | Etotal =-13614.781 grad(E)=32.786 E(BOND)=3037.961 E(ANGL)=2827.291 | | E(DIHE)=4152.160 E(IMPR)=467.534 E(VDW )=284.406 E(ELEC)=-24540.518 | | E(HARM)=0.000 E(CDIH)=24.584 E(NCS )=0.000 E(NOE )=131.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4259.766 E(kin)=9249.671 temperature=428.427 | | Etotal =-13509.437 grad(E)=32.767 E(BOND)=3062.967 E(ANGL)=2817.081 | | E(DIHE)=4157.768 E(IMPR)=520.748 E(VDW )=273.565 E(ELEC)=-24490.427 | | E(HARM)=0.000 E(CDIH)=23.414 E(NCS )=0.000 E(NOE )=125.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.582 E(kin)=65.765 temperature=3.046 | | Etotal =143.081 grad(E)=0.224 E(BOND)=58.038 E(ANGL)=52.267 | | E(DIHE)=6.539 E(IMPR)=38.669 E(VDW )=20.807 E(ELEC)=44.705 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=8.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4467.403 E(kin)=9188.530 temperature=425.595 | | Etotal =-13655.933 grad(E)=32.700 E(BOND)=3044.034 E(ANGL)=2777.409 | | E(DIHE)=4160.446 E(IMPR)=468.986 E(VDW )=305.133 E(ELEC)=-24547.653 | | E(HARM)=0.000 E(CDIH)=26.913 E(NCS )=0.000 E(NOE )=108.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4449.259 E(kin)=9175.527 temperature=424.993 | | Etotal =-13624.786 grad(E)=32.596 E(BOND)=3043.822 E(ANGL)=2781.367 | | E(DIHE)=4172.906 E(IMPR)=479.240 E(VDW )=344.503 E(ELEC)=-24593.603 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=124.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.807 E(kin)=39.633 temperature=1.836 | | Etotal =44.427 grad(E)=0.171 E(BOND)=41.088 E(ANGL)=33.472 | | E(DIHE)=10.973 E(IMPR)=16.035 E(VDW )=53.183 E(ELEC)=56.740 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=9.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4354.512 E(kin)=9212.599 temperature=426.710 | | Etotal =-13567.111 grad(E)=32.682 E(BOND)=3053.395 E(ANGL)=2799.224 | | E(DIHE)=4165.337 E(IMPR)=499.994 E(VDW )=309.034 E(ELEC)=-24542.015 | | E(HARM)=0.000 E(CDIH)=23.125 E(NCS )=0.000 E(NOE )=124.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.279 E(kin)=65.744 temperature=3.045 | | Etotal =120.621 grad(E)=0.217 E(BOND)=51.186 E(ANGL)=47.382 | | E(DIHE)=11.784 E(IMPR)=36.152 E(VDW )=53.747 E(ELEC)=72.597 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=9.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4529.295 E(kin)=9180.652 temperature=425.230 | | Etotal =-13709.947 grad(E)=32.466 E(BOND)=3026.909 E(ANGL)=2787.878 | | E(DIHE)=4169.439 E(IMPR)=468.967 E(VDW )=223.244 E(ELEC)=-24546.329 | | E(HARM)=0.000 E(CDIH)=24.882 E(NCS )=0.000 E(NOE )=135.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4505.976 E(kin)=9182.716 temperature=425.326 | | Etotal =-13688.691 grad(E)=32.543 E(BOND)=3029.361 E(ANGL)=2783.932 | | E(DIHE)=4151.020 E(IMPR)=497.224 E(VDW )=259.980 E(ELEC)=-24548.028 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=116.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.883 E(kin)=50.228 temperature=2.326 | | Etotal =47.829 grad(E)=0.179 E(BOND)=50.697 E(ANGL)=39.111 | | E(DIHE)=9.523 E(IMPR)=30.673 E(VDW )=60.645 E(ELEC)=49.297 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=11.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4405.000 E(kin)=9202.638 temperature=426.249 | | Etotal =-13607.638 grad(E)=32.635 E(BOND)=3045.383 E(ANGL)=2794.127 | | E(DIHE)=4160.565 E(IMPR)=499.071 E(VDW )=292.683 E(ELEC)=-24544.020 | | E(HARM)=0.000 E(CDIH)=22.616 E(NCS )=0.000 E(NOE )=121.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.896 E(kin)=62.617 temperature=2.900 | | Etotal =117.247 grad(E)=0.216 E(BOND)=52.266 E(ANGL)=45.371 | | E(DIHE)=12.976 E(IMPR)=34.447 E(VDW )=60.716 E(ELEC)=65.815 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=10.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4543.890 E(kin)=9185.825 temperature=425.470 | | Etotal =-13729.715 grad(E)=32.654 E(BOND)=3121.150 E(ANGL)=2743.451 | | E(DIHE)=4192.085 E(IMPR)=517.022 E(VDW )=379.378 E(ELEC)=-24809.426 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=107.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4558.139 E(kin)=9178.538 temperature=425.132 | | Etotal =-13736.677 grad(E)=32.518 E(BOND)=3027.373 E(ANGL)=2781.420 | | E(DIHE)=4168.383 E(IMPR)=498.603 E(VDW )=264.042 E(ELEC)=-24616.022 | | E(HARM)=0.000 E(CDIH)=22.054 E(NCS )=0.000 E(NOE )=117.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.349 E(kin)=46.218 temperature=2.141 | | Etotal =47.915 grad(E)=0.232 E(BOND)=63.099 E(ANGL)=41.520 | | E(DIHE)=10.088 E(IMPR)=12.367 E(VDW )=68.019 E(ELEC)=73.867 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=14.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4443.285 E(kin)=9196.613 temperature=425.970 | | Etotal =-13639.898 grad(E)=32.606 E(BOND)=3040.881 E(ANGL)=2790.950 | | E(DIHE)=4162.519 E(IMPR)=498.954 E(VDW )=285.523 E(ELEC)=-24562.020 | | E(HARM)=0.000 E(CDIH)=22.475 E(NCS )=0.000 E(NOE )=120.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.554 E(kin)=59.863 temperature=2.773 | | Etotal =118.348 grad(E)=0.226 E(BOND)=55.723 E(ANGL)=44.779 | | E(DIHE)=12.774 E(IMPR)=30.467 E(VDW )=63.838 E(ELEC)=74.732 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=12.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.05221 0.02816 -0.01818 ang. mom. [amu A/ps] : 282838.86278 231839.25758 159709.64070 kin. ener. [Kcal/mol] : 1.66610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4952.011 E(kin)=8554.331 temperature=396.220 | | Etotal =-13506.342 grad(E)=32.363 E(BOND)=3058.041 E(ANGL)=2823.124 | | E(DIHE)=4192.085 E(IMPR)=723.831 E(VDW )=379.378 E(ELEC)=-24809.426 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=107.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5498.834 E(kin)=8661.824 temperature=401.199 | | Etotal =-14160.658 grad(E)=31.477 E(BOND)=2902.093 E(ANGL)=2653.551 | | E(DIHE)=4198.337 E(IMPR)=489.677 E(VDW )=263.739 E(ELEC)=-24805.793 | | E(HARM)=0.000 E(CDIH)=20.443 E(NCS )=0.000 E(NOE )=117.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5295.869 E(kin)=8704.031 temperature=403.154 | | Etotal =-13999.900 grad(E)=31.636 E(BOND)=2896.902 E(ANGL)=2665.083 | | E(DIHE)=4197.154 E(IMPR)=555.137 E(VDW )=270.916 E(ELEC)=-24717.579 | | E(HARM)=0.000 E(CDIH)=22.328 E(NCS )=0.000 E(NOE )=110.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.280 E(kin)=53.563 temperature=2.481 | | Etotal =147.940 grad(E)=0.194 E(BOND)=41.514 E(ANGL)=48.440 | | E(DIHE)=11.562 E(IMPR)=54.415 E(VDW )=57.168 E(ELEC)=35.504 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=9.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5704.254 E(kin)=8600.301 temperature=398.350 | | Etotal =-14304.555 grad(E)=31.221 E(BOND)=2887.498 E(ANGL)=2637.623 | | E(DIHE)=4148.262 E(IMPR)=526.551 E(VDW )=464.155 E(ELEC)=-25116.527 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=127.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5597.237 E(kin)=8659.422 temperature=401.088 | | Etotal =-14256.660 grad(E)=31.390 E(BOND)=2868.719 E(ANGL)=2619.713 | | E(DIHE)=4157.958 E(IMPR)=509.156 E(VDW )=383.643 E(ELEC)=-24926.803 | | E(HARM)=0.000 E(CDIH)=19.773 E(NCS )=0.000 E(NOE )=111.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.120 E(kin)=53.227 temperature=2.465 | | Etotal =72.884 grad(E)=0.196 E(BOND)=55.651 E(ANGL)=35.093 | | E(DIHE)=12.244 E(IMPR)=14.154 E(VDW )=94.339 E(ELEC)=131.415 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=7.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5446.553 E(kin)=8681.727 temperature=402.121 | | Etotal =-14128.280 grad(E)=31.513 E(BOND)=2882.810 E(ANGL)=2642.398 | | E(DIHE)=4177.556 E(IMPR)=532.146 E(VDW )=327.280 E(ELEC)=-24822.191 | | E(HARM)=0.000 E(CDIH)=21.051 E(NCS )=0.000 E(NOE )=110.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.963 E(kin)=57.867 temperature=2.680 | | Etotal =173.437 grad(E)=0.231 E(BOND)=51.076 E(ANGL)=47.995 | | E(DIHE)=22.932 E(IMPR)=45.927 E(VDW )=96.233 E(ELEC)=142.158 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=8.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5803.322 E(kin)=8789.600 temperature=407.117 | | Etotal =-14592.922 grad(E)=31.002 E(BOND)=2779.570 E(ANGL)=2608.191 | | E(DIHE)=4151.007 E(IMPR)=480.858 E(VDW )=294.896 E(ELEC)=-25053.458 | | E(HARM)=0.000 E(CDIH)=20.394 E(NCS )=0.000 E(NOE )=125.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5742.906 E(kin)=8653.468 temperature=400.812 | | Etotal =-14396.374 grad(E)=31.277 E(BOND)=2852.087 E(ANGL)=2612.772 | | E(DIHE)=4151.711 E(IMPR)=509.915 E(VDW )=361.739 E(ELEC)=-25034.935 | | E(HARM)=0.000 E(CDIH)=18.704 E(NCS )=0.000 E(NOE )=131.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.813 E(kin)=48.829 temperature=2.262 | | Etotal =58.910 grad(E)=0.110 E(BOND)=55.902 E(ANGL)=36.671 | | E(DIHE)=10.282 E(IMPR)=14.702 E(VDW )=45.062 E(ELEC)=54.497 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5545.337 E(kin)=8672.307 temperature=401.685 | | Etotal =-14217.645 grad(E)=31.434 E(BOND)=2872.569 E(ANGL)=2632.523 | | E(DIHE)=4168.941 E(IMPR)=524.736 E(VDW )=338.766 E(ELEC)=-24893.106 | | E(HARM)=0.000 E(CDIH)=20.268 E(NCS )=0.000 E(NOE )=117.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.998 E(kin)=56.609 temperature=2.622 | | Etotal =192.828 grad(E)=0.228 E(BOND)=54.687 E(ANGL)=46.680 | | E(DIHE)=23.114 E(IMPR)=39.850 E(VDW )=84.348 E(ELEC)=156.590 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=12.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5935.351 E(kin)=8515.629 temperature=394.428 | | Etotal =-14450.980 grad(E)=31.479 E(BOND)=2941.895 E(ANGL)=2573.761 | | E(DIHE)=4156.750 E(IMPR)=527.955 E(VDW )=441.966 E(ELEC)=-25240.480 | | E(HARM)=0.000 E(CDIH)=28.804 E(NCS )=0.000 E(NOE )=118.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5853.862 E(kin)=8645.665 temperature=400.451 | | Etotal =-14499.526 grad(E)=31.264 E(BOND)=2856.470 E(ANGL)=2596.124 | | E(DIHE)=4177.824 E(IMPR)=481.716 E(VDW )=444.384 E(ELEC)=-25194.762 | | E(HARM)=0.000 E(CDIH)=19.571 E(NCS )=0.000 E(NOE )=119.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.528 E(kin)=56.207 temperature=2.603 | | Etotal =69.374 grad(E)=0.169 E(BOND)=43.451 E(ANGL)=44.053 | | E(DIHE)=9.242 E(IMPR)=18.941 E(VDW )=56.013 E(ELEC)=75.202 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=17.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5622.469 E(kin)=8665.647 temperature=401.376 | | Etotal =-14288.115 grad(E)=31.392 E(BOND)=2868.544 E(ANGL)=2623.423 | | E(DIHE)=4171.162 E(IMPR)=513.981 E(VDW )=365.170 E(ELEC)=-24968.520 | | E(HARM)=0.000 E(CDIH)=20.094 E(NCS )=0.000 E(NOE )=118.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.242 E(kin)=57.674 temperature=2.671 | | Etotal =209.734 grad(E)=0.227 E(BOND)=52.570 E(ANGL)=48.660 | | E(DIHE)=20.901 E(IMPR)=40.345 E(VDW )=90.620 E(ELEC)=192.005 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=13.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.01849 -0.00054 -0.03681 ang. mom. [amu A/ps] :-105577.70669 175964.14318-131051.05954 kin. ener. [Kcal/mol] : 0.73445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6117.185 E(kin)=8101.188 temperature=375.232 | | Etotal =-14218.372 grad(E)=31.320 E(BOND)=2883.707 E(ANGL)=2653.375 | | E(DIHE)=4156.750 E(IMPR)=739.137 E(VDW )=441.966 E(ELEC)=-25240.480 | | E(HARM)=0.000 E(CDIH)=28.804 E(NCS )=0.000 E(NOE )=118.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6762.800 E(kin)=8134.879 temperature=376.792 | | Etotal =-14897.679 grad(E)=30.464 E(BOND)=2772.828 E(ANGL)=2489.216 | | E(DIHE)=4145.716 E(IMPR)=537.860 E(VDW )=376.018 E(ELEC)=-25367.620 | | E(HARM)=0.000 E(CDIH)=20.004 E(NCS )=0.000 E(NOE )=128.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6567.128 E(kin)=8175.576 temperature=378.677 | | Etotal =-14742.704 grad(E)=30.869 E(BOND)=2804.241 E(ANGL)=2525.654 | | E(DIHE)=4164.991 E(IMPR)=561.312 E(VDW )=353.149 E(ELEC)=-25295.928 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=123.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.815 E(kin)=87.347 temperature=4.046 | | Etotal =189.507 grad(E)=0.305 E(BOND)=61.912 E(ANGL)=71.046 | | E(DIHE)=13.181 E(IMPR)=51.047 E(VDW )=44.030 E(ELEC)=50.476 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7053.167 E(kin)=8077.878 temperature=374.152 | | Etotal =-15131.046 grad(E)=30.445 E(BOND)=2843.736 E(ANGL)=2427.903 | | E(DIHE)=4168.681 E(IMPR)=517.215 E(VDW )=431.045 E(ELEC)=-25642.852 | | E(HARM)=0.000 E(CDIH)=20.550 E(NCS )=0.000 E(NOE )=102.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6835.662 E(kin)=8131.525 temperature=376.637 | | Etotal =-14967.186 grad(E)=30.616 E(BOND)=2779.338 E(ANGL)=2466.205 | | E(DIHE)=4163.918 E(IMPR)=518.933 E(VDW )=418.292 E(ELEC)=-25459.779 | | E(HARM)=0.000 E(CDIH)=16.215 E(NCS )=0.000 E(NOE )=129.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.487 E(kin)=47.127 temperature=2.183 | | Etotal =125.931 grad(E)=0.143 E(BOND)=45.027 E(ANGL)=38.653 | | E(DIHE)=12.297 E(IMPR)=13.585 E(VDW )=22.454 E(ELEC)=108.435 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=11.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6701.395 E(kin)=8153.550 temperature=377.657 | | Etotal =-14854.945 grad(E)=30.742 E(BOND)=2791.789 E(ANGL)=2495.929 | | E(DIHE)=4164.454 E(IMPR)=540.123 E(VDW )=385.721 E(ELEC)=-25377.853 | | E(HARM)=0.000 E(CDIH)=18.543 E(NCS )=0.000 E(NOE )=126.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.264 E(kin)=73.555 temperature=3.407 | | Etotal =196.173 grad(E)=0.269 E(BOND)=55.545 E(ANGL)=64.454 | | E(DIHE)=12.758 E(IMPR)=42.944 E(VDW )=47.773 E(ELEC)=117.749 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=10.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7095.975 E(kin)=8061.720 temperature=373.403 | | Etotal =-15157.696 grad(E)=30.575 E(BOND)=2855.083 E(ANGL)=2413.204 | | E(DIHE)=4203.991 E(IMPR)=536.129 E(VDW )=498.358 E(ELEC)=-25787.658 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=106.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7055.495 E(kin)=8101.971 temperature=375.268 | | Etotal =-15157.465 grad(E)=30.415 E(BOND)=2759.339 E(ANGL)=2441.486 | | E(DIHE)=4182.524 E(IMPR)=532.632 E(VDW )=497.388 E(ELEC)=-25684.453 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=96.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.489 E(kin)=42.633 temperature=1.975 | | Etotal =49.688 grad(E)=0.237 E(BOND)=50.123 E(ANGL)=26.279 | | E(DIHE)=12.237 E(IMPR)=6.639 E(VDW )=44.935 E(ELEC)=74.709 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6819.428 E(kin)=8136.357 temperature=376.861 | | Etotal =-14955.785 grad(E)=30.633 E(BOND)=2780.973 E(ANGL)=2477.781 | | E(DIHE)=4170.478 E(IMPR)=537.626 E(VDW )=422.943 E(ELEC)=-25480.053 | | E(HARM)=0.000 E(CDIH)=17.906 E(NCS )=0.000 E(NOE )=116.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=246.345 E(kin)=69.311 temperature=3.210 | | Etotal =216.371 grad(E)=0.302 E(BOND)=55.931 E(ANGL)=60.485 | | E(DIHE)=15.198 E(IMPR)=35.449 E(VDW )=70.467 E(ELEC)=178.867 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=16.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7124.632 E(kin)=8087.670 temperature=374.605 | | Etotal =-15212.302 grad(E)=30.312 E(BOND)=2804.971 E(ANGL)=2479.423 | | E(DIHE)=4184.034 E(IMPR)=506.051 E(VDW )=500.791 E(ELEC)=-25819.511 | | E(HARM)=0.000 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=119.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7135.434 E(kin)=8099.934 temperature=375.173 | | Etotal =-15235.368 grad(E)=30.291 E(BOND)=2744.587 E(ANGL)=2427.699 | | E(DIHE)=4187.115 E(IMPR)=521.244 E(VDW )=486.912 E(ELEC)=-25735.200 | | E(HARM)=0.000 E(CDIH)=16.728 E(NCS )=0.000 E(NOE )=115.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.801 E(kin)=45.012 temperature=2.085 | | Etotal =50.374 grad(E)=0.109 E(BOND)=41.497 E(ANGL)=41.149 | | E(DIHE)=13.842 E(IMPR)=15.318 E(VDW )=43.822 E(ELEC)=54.580 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6898.430 E(kin)=8127.251 temperature=376.439 | | Etotal =-15025.681 grad(E)=30.548 E(BOND)=2771.876 E(ANGL)=2465.261 | | E(DIHE)=4174.637 E(IMPR)=533.530 E(VDW )=438.935 E(ELEC)=-25543.840 | | E(HARM)=0.000 E(CDIH)=17.612 E(NCS )=0.000 E(NOE )=116.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=254.049 E(kin)=66.017 temperature=3.058 | | Etotal =224.506 grad(E)=0.305 E(BOND)=54.999 E(ANGL)=60.311 | | E(DIHE)=16.524 E(IMPR)=32.426 E(VDW )=70.509 E(ELEC)=192.213 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=14.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.02731 0.00963 0.00487 ang. mom. [amu A/ps] : 86940.18833 -93097.07760-244680.32604 kin. ener. [Kcal/mol] : 0.37323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7581.580 E(kin)=7409.888 temperature=343.212 | | Etotal =-14991.468 grad(E)=30.227 E(BOND)=2748.382 E(ANGL)=2554.427 | | E(DIHE)=4184.034 E(IMPR)=708.471 E(VDW )=500.791 E(ELEC)=-25819.511 | | E(HARM)=0.000 E(CDIH)=12.250 E(NCS )=0.000 E(NOE )=119.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8046.842 E(kin)=7609.605 temperature=352.462 | | Etotal =-15656.447 grad(E)=29.429 E(BOND)=2656.307 E(ANGL)=2277.425 | | E(DIHE)=4195.954 E(IMPR)=555.267 E(VDW )=531.372 E(ELEC)=-26000.109 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=113.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7853.509 E(kin)=7617.095 temperature=352.809 | | Etotal =-15470.604 grad(E)=29.692 E(BOND)=2651.118 E(ANGL)=2353.979 | | E(DIHE)=4195.157 E(IMPR)=564.014 E(VDW )=502.846 E(ELEC)=-25864.584 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=110.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.668 E(kin)=58.564 temperature=2.713 | | Etotal =145.942 grad(E)=0.201 E(BOND)=43.928 E(ANGL)=53.807 | | E(DIHE)=14.825 E(IMPR)=50.253 E(VDW )=34.101 E(ELEC)=41.586 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8204.705 E(kin)=7597.746 temperature=351.913 | | Etotal =-15802.451 grad(E)=29.487 E(BOND)=2661.911 E(ANGL)=2248.384 | | E(DIHE)=4207.353 E(IMPR)=492.805 E(VDW )=428.943 E(ELEC)=-25977.414 | | E(HARM)=0.000 E(CDIH)=15.637 E(NCS )=0.000 E(NOE )=119.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8150.866 E(kin)=7576.239 temperature=350.917 | | Etotal =-15727.104 grad(E)=29.455 E(BOND)=2613.355 E(ANGL)=2295.948 | | E(DIHE)=4204.468 E(IMPR)=541.271 E(VDW )=448.316 E(ELEC)=-25950.268 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=104.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.093 E(kin)=51.044 temperature=2.364 | | Etotal =49.372 grad(E)=0.139 E(BOND)=41.391 E(ANGL)=23.085 | | E(DIHE)=11.557 E(IMPR)=20.153 E(VDW )=41.092 E(ELEC)=43.744 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=11.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8002.187 E(kin)=7596.667 temperature=351.863 | | Etotal =-15598.854 grad(E)=29.573 E(BOND)=2632.236 E(ANGL)=2324.963 | | E(DIHE)=4199.813 E(IMPR)=552.642 E(VDW )=475.581 E(ELEC)=-25907.426 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=107.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.725 E(kin)=58.608 temperature=2.715 | | Etotal =168.275 grad(E)=0.210 E(BOND)=46.669 E(ANGL)=50.557 | | E(DIHE)=14.084 E(IMPR)=39.938 E(VDW )=46.573 E(ELEC)=60.472 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=9.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8240.753 E(kin)=7590.297 temperature=351.568 | | Etotal =-15831.050 grad(E)=29.188 E(BOND)=2617.223 E(ANGL)=2300.008 | | E(DIHE)=4169.218 E(IMPR)=501.243 E(VDW )=509.617 E(ELEC)=-26079.688 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=141.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8263.060 E(kin)=7559.481 temperature=350.141 | | Etotal =-15822.540 grad(E)=29.340 E(BOND)=2614.575 E(ANGL)=2290.162 | | E(DIHE)=4181.872 E(IMPR)=516.121 E(VDW )=525.887 E(ELEC)=-26090.423 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=124.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.988 E(kin)=39.904 temperature=1.848 | | Etotal =39.009 grad(E)=0.162 E(BOND)=49.015 E(ANGL)=36.959 | | E(DIHE)=16.579 E(IMPR)=13.960 E(VDW )=48.950 E(ELEC)=72.593 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=12.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8089.145 E(kin)=7584.271 temperature=351.289 | | Etotal =-15673.416 grad(E)=29.496 E(BOND)=2626.349 E(ANGL)=2313.363 | | E(DIHE)=4193.832 E(IMPR)=540.469 E(VDW )=492.350 E(ELEC)=-25968.425 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=113.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.850 E(kin)=55.929 temperature=2.591 | | Etotal =174.654 grad(E)=0.224 E(BOND)=48.188 E(ANGL)=49.279 | | E(DIHE)=17.187 E(IMPR)=37.746 E(VDW )=52.983 E(ELEC)=107.872 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=13.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8343.285 E(kin)=7541.462 temperature=349.306 | | Etotal =-15884.747 grad(E)=29.289 E(BOND)=2655.570 E(ANGL)=2263.845 | | E(DIHE)=4156.467 E(IMPR)=482.973 E(VDW )=567.850 E(ELEC)=-26146.260 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=113.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8343.352 E(kin)=7568.892 temperature=350.577 | | Etotal =-15912.244 grad(E)=29.255 E(BOND)=2599.916 E(ANGL)=2284.619 | | E(DIHE)=4174.880 E(IMPR)=499.089 E(VDW )=519.418 E(ELEC)=-26132.307 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=125.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.780 E(kin)=41.702 temperature=1.932 | | Etotal =45.171 grad(E)=0.169 E(BOND)=43.904 E(ANGL)=36.651 | | E(DIHE)=11.292 E(IMPR)=10.307 E(VDW )=25.173 E(ELEC)=49.962 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8152.697 E(kin)=7580.427 temperature=351.111 | | Etotal =-15733.123 grad(E)=29.435 E(BOND)=2619.741 E(ANGL)=2306.177 | | E(DIHE)=4189.094 E(IMPR)=530.124 E(VDW )=499.117 E(ELEC)=-26009.396 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=116.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.104 E(kin)=53.152 temperature=2.462 | | Etotal =184.615 grad(E)=0.236 E(BOND)=48.523 E(ANGL)=48.084 | | E(DIHE)=17.910 E(IMPR)=37.632 E(VDW )=49.002 E(ELEC)=119.946 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=13.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00634 0.00743 0.01491 ang. mom. [amu A/ps] : 18606.16126 105487.17489 -45297.46408 kin. ener. [Kcal/mol] : 0.13753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8532.874 E(kin)=7137.588 temperature=330.599 | | Etotal =-15670.462 grad(E)=29.351 E(BOND)=2605.218 E(ANGL)=2335.293 | | E(DIHE)=4156.467 E(IMPR)=676.163 E(VDW )=567.850 E(ELEC)=-26146.260 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=113.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9273.396 E(kin)=7047.197 temperature=326.413 | | Etotal =-16320.593 grad(E)=28.338 E(BOND)=2541.251 E(ANGL)=2128.911 | | E(DIHE)=4193.238 E(IMPR)=504.726 E(VDW )=527.963 E(ELEC)=-26344.676 | | E(HARM)=0.000 E(CDIH)=11.343 E(NCS )=0.000 E(NOE )=116.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9019.332 E(kin)=7105.113 temperature=329.095 | | Etotal =-16124.445 grad(E)=28.665 E(BOND)=2542.154 E(ANGL)=2196.586 | | E(DIHE)=4185.985 E(IMPR)=528.499 E(VDW )=496.157 E(ELEC)=-26203.611 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=114.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.582 E(kin)=58.361 temperature=2.703 | | Etotal =182.553 grad(E)=0.254 E(BOND)=45.146 E(ANGL)=51.320 | | E(DIHE)=9.606 E(IMPR)=38.094 E(VDW )=36.058 E(ELEC)=77.407 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9446.224 E(kin)=7004.038 temperature=324.414 | | Etotal =-16450.262 grad(E)=28.258 E(BOND)=2547.691 E(ANGL)=2113.860 | | E(DIHE)=4200.712 E(IMPR)=497.748 E(VDW )=495.936 E(ELEC)=-26438.670 | | E(HARM)=0.000 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=117.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9370.027 E(kin)=7037.105 temperature=325.945 | | Etotal =-16407.131 grad(E)=28.299 E(BOND)=2509.460 E(ANGL)=2137.371 | | E(DIHE)=4184.666 E(IMPR)=490.285 E(VDW )=511.704 E(ELEC)=-26370.693 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=116.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.335 E(kin)=32.605 temperature=1.510 | | Etotal =60.713 grad(E)=0.137 E(BOND)=39.132 E(ANGL)=26.707 | | E(DIHE)=8.953 E(IMPR)=15.071 E(VDW )=27.993 E(ELEC)=44.351 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9194.679 E(kin)=7071.109 temperature=327.520 | | Etotal =-16265.788 grad(E)=28.482 E(BOND)=2525.807 E(ANGL)=2166.979 | | E(DIHE)=4185.326 E(IMPR)=509.392 E(VDW )=503.930 E(ELEC)=-26287.152 | | E(HARM)=0.000 E(CDIH)=14.291 E(NCS )=0.000 E(NOE )=115.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=240.957 E(kin)=58.231 temperature=2.697 | | Etotal =196.173 grad(E)=0.274 E(BOND)=45.299 E(ANGL)=50.498 | | E(DIHE)=9.309 E(IMPR)=34.702 E(VDW )=33.201 E(ELEC)=104.683 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=4.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9548.945 E(kin)=7032.945 temperature=325.753 | | Etotal =-16581.890 grad(E)=28.120 E(BOND)=2492.701 E(ANGL)=2098.708 | | E(DIHE)=4198.174 E(IMPR)=474.944 E(VDW )=684.033 E(ELEC)=-26681.400 | | E(HARM)=0.000 E(CDIH)=13.262 E(NCS )=0.000 E(NOE )=137.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9490.261 E(kin)=7030.190 temperature=325.625 | | Etotal =-16520.451 grad(E)=28.162 E(BOND)=2498.697 E(ANGL)=2128.321 | | E(DIHE)=4200.487 E(IMPR)=497.627 E(VDW )=601.099 E(ELEC)=-26570.736 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=109.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.053 E(kin)=38.507 temperature=1.784 | | Etotal =60.612 grad(E)=0.204 E(BOND)=41.729 E(ANGL)=29.496 | | E(DIHE)=4.510 E(IMPR)=16.678 E(VDW )=51.754 E(ELEC)=86.388 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=9.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9293.207 E(kin)=7057.469 temperature=326.888 | | Etotal =-16350.676 grad(E)=28.375 E(BOND)=2516.770 E(ANGL)=2154.093 | | E(DIHE)=4190.380 E(IMPR)=505.470 E(VDW )=536.320 E(ELEC)=-26381.680 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=113.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.611 E(kin)=55.919 temperature=2.590 | | Etotal =203.205 grad(E)=0.294 E(BOND)=45.954 E(ANGL)=48.189 | | E(DIHE)=10.753 E(IMPR)=30.435 E(VDW )=61.040 E(ELEC)=166.326 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=7.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9626.382 E(kin)=7017.510 temperature=325.038 | | Etotal =-16643.892 grad(E)=27.877 E(BOND)=2496.454 E(ANGL)=2137.215 | | E(DIHE)=4164.591 E(IMPR)=477.184 E(VDW )=606.546 E(ELEC)=-26669.204 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=127.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9581.838 E(kin)=7025.297 temperature=325.398 | | Etotal =-16607.135 grad(E)=28.062 E(BOND)=2482.993 E(ANGL)=2123.099 | | E(DIHE)=4167.778 E(IMPR)=495.634 E(VDW )=661.264 E(ELEC)=-26670.517 | | E(HARM)=0.000 E(CDIH)=13.358 E(NCS )=0.000 E(NOE )=119.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.125 E(kin)=36.080 temperature=1.671 | | Etotal =56.924 grad(E)=0.134 E(BOND)=34.797 E(ANGL)=31.890 | | E(DIHE)=12.887 E(IMPR)=17.732 E(VDW )=25.672 E(ELEC)=40.749 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=13.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9365.364 E(kin)=7049.426 temperature=326.516 | | Etotal =-16414.791 grad(E)=28.297 E(BOND)=2508.326 E(ANGL)=2146.344 | | E(DIHE)=4184.729 E(IMPR)=503.011 E(VDW )=567.556 E(ELEC)=-26453.890 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=115.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=245.555 E(kin)=53.523 temperature=2.479 | | Etotal =210.027 grad(E)=0.296 E(BOND)=45.831 E(ANGL)=46.647 | | E(DIHE)=14.967 E(IMPR)=28.133 E(VDW )=76.722 E(ELEC)=191.849 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=9.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.01560 -0.00739 -0.00575 ang. mom. [amu A/ps] : 363556.11670-307667.88840-169361.79892 kin. ener. [Kcal/mol] : 0.14324 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9937.235 E(kin)=6501.014 temperature=301.115 | | Etotal =-16438.249 grad(E)=28.087 E(BOND)=2447.300 E(ANGL)=2204.392 | | E(DIHE)=4164.591 E(IMPR)=664.803 E(VDW )=606.546 E(ELEC)=-26669.204 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=127.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10535.498 E(kin)=6467.799 temperature=299.576 | | Etotal =-17003.297 grad(E)=27.144 E(BOND)=2381.636 E(ANGL)=1998.733 | | E(DIHE)=4218.847 E(IMPR)=486.270 E(VDW )=656.921 E(ELEC)=-26873.890 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=114.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10318.915 E(kin)=6548.584 temperature=303.318 | | Etotal =-16867.498 grad(E)=27.308 E(BOND)=2376.080 E(ANGL)=2025.347 | | E(DIHE)=4204.597 E(IMPR)=509.676 E(VDW )=615.894 E(ELEC)=-26729.332 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=118.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.520 E(kin)=51.122 temperature=2.368 | | Etotal =161.201 grad(E)=0.277 E(BOND)=37.860 E(ANGL)=54.592 | | E(DIHE)=16.872 E(IMPR)=38.625 E(VDW )=19.236 E(ELEC)=76.781 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=10.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10717.299 E(kin)=6500.783 temperature=301.104 | | Etotal =-17218.082 grad(E)=26.807 E(BOND)=2335.842 E(ANGL)=1954.690 | | E(DIHE)=4211.350 E(IMPR)=456.309 E(VDW )=720.394 E(ELEC)=-27039.401 | | E(HARM)=0.000 E(CDIH)=15.224 E(NCS )=0.000 E(NOE )=127.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10668.840 E(kin)=6499.952 temperature=301.065 | | Etotal =-17168.792 grad(E)=26.965 E(BOND)=2354.854 E(ANGL)=1987.858 | | E(DIHE)=4213.550 E(IMPR)=474.617 E(VDW )=690.784 E(ELEC)=-27017.272 | | E(HARM)=0.000 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=114.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.835 E(kin)=40.190 temperature=1.862 | | Etotal =55.680 grad(E)=0.218 E(BOND)=36.038 E(ANGL)=23.529 | | E(DIHE)=9.701 E(IMPR)=16.607 E(VDW )=46.231 E(ELEC)=78.360 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=11.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10493.878 E(kin)=6524.268 temperature=302.192 | | Etotal =-17018.145 grad(E)=27.137 E(BOND)=2365.467 E(ANGL)=2006.603 | | E(DIHE)=4209.073 E(IMPR)=492.147 E(VDW )=653.339 E(ELEC)=-26873.302 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=116.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.530 E(kin)=52.016 temperature=2.409 | | Etotal =192.970 grad(E)=0.303 E(BOND)=38.454 E(ANGL)=46.025 | | E(DIHE)=14.472 E(IMPR)=34.513 E(VDW )=51.534 E(ELEC)=163.540 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=10.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10800.810 E(kin)=6535.973 temperature=302.734 | | Etotal =-17336.783 grad(E)=26.945 E(BOND)=2372.339 E(ANGL)=1959.921 | | E(DIHE)=4177.625 E(IMPR)=464.207 E(VDW )=637.538 E(ELEC)=-27080.053 | | E(HARM)=0.000 E(CDIH)=17.056 E(NCS )=0.000 E(NOE )=114.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10711.754 E(kin)=6489.283 temperature=300.571 | | Etotal =-17201.037 grad(E)=26.925 E(BOND)=2345.237 E(ANGL)=1989.528 | | E(DIHE)=4190.218 E(IMPR)=468.653 E(VDW )=662.975 E(ELEC)=-26990.815 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=119.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.108 E(kin)=38.238 temperature=1.771 | | Etotal =61.425 grad(E)=0.121 E(BOND)=30.407 E(ANGL)=30.725 | | E(DIHE)=12.741 E(IMPR)=14.279 E(VDW )=27.146 E(ELEC)=45.906 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10566.503 E(kin)=6512.606 temperature=301.651 | | Etotal =-17079.109 grad(E)=27.066 E(BOND)=2358.724 E(ANGL)=2000.911 | | E(DIHE)=4202.788 E(IMPR)=484.315 E(VDW )=656.551 E(ELEC)=-26912.473 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=117.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.879 E(kin)=50.627 temperature=2.345 | | Etotal =183.074 grad(E)=0.276 E(BOND)=37.215 E(ANGL)=42.328 | | E(DIHE)=16.515 E(IMPR)=31.380 E(VDW )=45.131 E(ELEC)=146.974 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=9.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 982125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10809.719 E(kin)=6561.931 temperature=303.936 | | Etotal =-17371.650 grad(E)=26.904 E(BOND)=2358.713 E(ANGL)=2031.349 | | E(DIHE)=4192.810 E(IMPR)=473.494 E(VDW )=727.923 E(ELEC)=-27282.653 | | E(HARM)=0.000 E(CDIH)=18.977 E(NCS )=0.000 E(NOE )=107.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10811.255 E(kin)=6479.250 temperature=300.106 | | Etotal =-17290.505 grad(E)=26.781 E(BOND)=2337.753 E(ANGL)=2000.889 | | E(DIHE)=4200.231 E(IMPR)=462.304 E(VDW )=709.114 E(ELEC)=-27133.679 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=118.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.543 E(kin)=49.985 temperature=2.315 | | Etotal =66.043 grad(E)=0.175 E(BOND)=38.179 E(ANGL)=36.628 | | E(DIHE)=9.521 E(IMPR)=14.312 E(VDW )=49.092 E(ELEC)=66.514 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=5.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10627.691 E(kin)=6504.267 temperature=301.265 | | Etotal =-17131.958 grad(E)=26.995 E(BOND)=2353.481 E(ANGL)=2000.906 | | E(DIHE)=4202.149 E(IMPR)=478.813 E(VDW )=669.692 E(ELEC)=-26967.774 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=117.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.285 E(kin)=52.494 temperature=2.431 | | Etotal =186.028 grad(E)=0.283 E(BOND)=38.543 E(ANGL)=40.977 | | E(DIHE)=15.114 E(IMPR)=29.675 E(VDW )=51.460 E(ELEC)=162.732 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.01941 -0.00737 -0.00379 ang. mom. [amu A/ps] :-114476.11785 -54819.41552 224678.85337 kin. ener. [Kcal/mol] : 0.19285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11347.338 E(kin)=5838.141 temperature=270.412 | | Etotal =-17185.479 grad(E)=27.204 E(BOND)=2314.726 E(ANGL)=2100.034 | | E(DIHE)=4192.810 E(IMPR)=634.966 E(VDW )=727.923 E(ELEC)=-27282.653 | | E(HARM)=0.000 E(CDIH)=18.977 E(NCS )=0.000 E(NOE )=107.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11899.461 E(kin)=5970.091 temperature=276.523 | | Etotal =-17869.552 grad(E)=26.330 E(BOND)=2228.314 E(ANGL)=1877.712 | | E(DIHE)=4185.002 E(IMPR)=437.189 E(VDW )=779.256 E(ELEC)=-27523.435 | | E(HARM)=0.000 E(CDIH)=17.238 E(NCS )=0.000 E(NOE )=129.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11661.419 E(kin)=6007.375 temperature=278.250 | | Etotal =-17668.793 grad(E)=26.466 E(BOND)=2258.703 E(ANGL)=1923.947 | | E(DIHE)=4192.384 E(IMPR)=483.472 E(VDW )=710.615 E(ELEC)=-27379.622 | | E(HARM)=0.000 E(CDIH)=14.344 E(NCS )=0.000 E(NOE )=127.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.916 E(kin)=44.588 temperature=2.065 | | Etotal =157.041 grad(E)=0.258 E(BOND)=35.829 E(ANGL)=50.638 | | E(DIHE)=9.392 E(IMPR)=34.741 E(VDW )=24.641 E(ELEC)=82.275 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=9.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12017.131 E(kin)=6007.790 temperature=278.269 | | Etotal =-18024.921 grad(E)=25.944 E(BOND)=2165.752 E(ANGL)=1858.559 | | E(DIHE)=4218.801 E(IMPR)=415.829 E(VDW )=811.242 E(ELEC)=-27624.059 | | E(HARM)=0.000 E(CDIH)=13.356 E(NCS )=0.000 E(NOE )=115.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11968.880 E(kin)=5952.331 temperature=275.701 | | Etotal =-17921.211 grad(E)=26.099 E(BOND)=2222.588 E(ANGL)=1855.407 | | E(DIHE)=4190.835 E(IMPR)=441.247 E(VDW )=769.150 E(ELEC)=-27530.360 | | E(HARM)=0.000 E(CDIH)=12.719 E(NCS )=0.000 E(NOE )=117.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.670 E(kin)=30.791 temperature=1.426 | | Etotal =37.559 grad(E)=0.140 E(BOND)=31.312 E(ANGL)=24.069 | | E(DIHE)=15.490 E(IMPR)=11.392 E(VDW )=28.809 E(ELEC)=42.024 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=4.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11815.149 E(kin)=5979.853 temperature=276.975 | | Etotal =-17795.002 grad(E)=26.282 E(BOND)=2240.646 E(ANGL)=1889.677 | | E(DIHE)=4191.609 E(IMPR)=462.360 E(VDW )=739.883 E(ELEC)=-27454.991 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=122.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.199 E(kin)=47.176 temperature=2.185 | | Etotal =170.191 grad(E)=0.277 E(BOND)=38.186 E(ANGL)=52.404 | | E(DIHE)=12.833 E(IMPR)=33.378 E(VDW )=39.688 E(ELEC)=99.740 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=9.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12038.803 E(kin)=5963.878 temperature=276.235 | | Etotal =-18002.681 grad(E)=26.054 E(BOND)=2244.996 E(ANGL)=1800.894 | | E(DIHE)=4214.002 E(IMPR)=428.411 E(VDW )=883.993 E(ELEC)=-27698.378 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=115.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12044.888 E(kin)=5938.975 temperature=275.082 | | Etotal =-17983.863 grad(E)=26.044 E(BOND)=2222.386 E(ANGL)=1820.915 | | E(DIHE)=4218.917 E(IMPR)=433.324 E(VDW )=854.971 E(ELEC)=-27652.348 | | E(HARM)=0.000 E(CDIH)=13.837 E(NCS )=0.000 E(NOE )=104.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.006 E(kin)=28.645 temperature=1.327 | | Etotal =28.260 grad(E)=0.084 E(BOND)=30.548 E(ANGL)=27.305 | | E(DIHE)=10.421 E(IMPR)=8.077 E(VDW )=19.719 E(ELEC)=31.316 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=5.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11891.729 E(kin)=5966.227 temperature=276.344 | | Etotal =-17857.956 grad(E)=26.203 E(BOND)=2234.559 E(ANGL)=1866.757 | | E(DIHE)=4200.712 E(IMPR)=452.681 E(VDW )=778.245 E(ELEC)=-27520.777 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=116.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.191 E(kin)=46.136 temperature=2.137 | | Etotal =165.839 grad(E)=0.257 E(BOND)=36.841 E(ANGL)=55.947 | | E(DIHE)=17.655 E(IMPR)=30.852 E(VDW )=64.211 E(ELEC)=124.958 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=11.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12120.148 E(kin)=5985.870 temperature=277.254 | | Etotal =-18106.018 grad(E)=25.761 E(BOND)=2220.909 E(ANGL)=1843.563 | | E(DIHE)=4176.801 E(IMPR)=437.667 E(VDW )=841.258 E(ELEC)=-27747.288 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=111.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12094.140 E(kin)=5946.976 temperature=275.453 | | Etotal =-18041.116 grad(E)=26.006 E(BOND)=2219.436 E(ANGL)=1823.606 | | E(DIHE)=4197.008 E(IMPR)=436.062 E(VDW )=872.137 E(ELEC)=-27711.707 | | E(HARM)=0.000 E(CDIH)=13.027 E(NCS )=0.000 E(NOE )=109.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.538 E(kin)=33.008 temperature=1.529 | | Etotal =32.627 grad(E)=0.158 E(BOND)=33.409 E(ANGL)=27.664 | | E(DIHE)=14.632 E(IMPR)=14.053 E(VDW )=19.941 E(ELEC)=30.631 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11942.332 E(kin)=5961.414 temperature=276.121 | | Etotal =-17903.746 grad(E)=26.154 E(BOND)=2230.779 E(ANGL)=1855.969 | | E(DIHE)=4199.786 E(IMPR)=448.526 E(VDW )=801.718 E(ELEC)=-27568.509 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=114.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.846 E(kin)=44.026 temperature=2.039 | | Etotal =164.873 grad(E)=0.251 E(BOND)=36.604 E(ANGL)=53.740 | | E(DIHE)=17.026 E(IMPR)=28.549 E(VDW )=69.604 E(ELEC)=137.042 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=11.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00882 -0.00821 -0.02578 ang. mom. [amu A/ps] : 78134.26929 163254.18691 194253.41300 kin. ener. [Kcal/mol] : 0.35058 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12460.783 E(kin)=5486.212 temperature=254.111 | | Etotal =-17946.995 grad(E)=26.201 E(BOND)=2179.454 E(ANGL)=1903.115 | | E(DIHE)=4176.801 E(IMPR)=578.593 E(VDW )=841.258 E(ELEC)=-27747.288 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=111.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 992365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13239.125 E(kin)=5334.561 temperature=247.087 | | Etotal =-18573.686 grad(E)=25.388 E(BOND)=2076.101 E(ANGL)=1733.638 | | E(DIHE)=4202.468 E(IMPR)=406.725 E(VDW )=940.034 E(ELEC)=-28054.491 | | E(HARM)=0.000 E(CDIH)=11.820 E(NCS )=0.000 E(NOE )=110.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12977.123 E(kin)=5490.326 temperature=254.301 | | Etotal =-18467.449 grad(E)=25.212 E(BOND)=2121.665 E(ANGL)=1737.080 | | E(DIHE)=4191.156 E(IMPR)=427.391 E(VDW )=862.711 E(ELEC)=-27927.089 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=109.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.964 E(kin)=69.833 temperature=3.235 | | Etotal =195.274 grad(E)=0.356 E(BOND)=39.418 E(ANGL)=47.973 | | E(DIHE)=11.115 E(IMPR)=32.451 E(VDW )=46.043 E(ELEC)=111.475 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 992521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13243.724 E(kin)=5465.203 temperature=253.138 | | Etotal =-18708.927 grad(E)=24.713 E(BOND)=2072.243 E(ANGL)=1692.129 | | E(DIHE)=4217.138 E(IMPR)=399.222 E(VDW )=835.631 E(ELEC)=-28040.162 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=104.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13220.675 E(kin)=5399.481 temperature=250.094 | | Etotal =-18620.156 grad(E)=24.995 E(BOND)=2107.536 E(ANGL)=1677.048 | | E(DIHE)=4210.890 E(IMPR)=412.755 E(VDW )=885.468 E(ELEC)=-28031.449 | | E(HARM)=0.000 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=104.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.480 E(kin)=37.046 temperature=1.716 | | Etotal =39.494 grad(E)=0.286 E(BOND)=37.185 E(ANGL)=28.026 | | E(DIHE)=6.832 E(IMPR)=13.849 E(VDW )=26.866 E(ELEC)=23.551 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=3.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13098.899 E(kin)=5444.903 temperature=252.198 | | Etotal =-18543.803 grad(E)=25.104 E(BOND)=2114.601 E(ANGL)=1707.064 | | E(DIHE)=4201.023 E(IMPR)=420.073 E(VDW )=874.089 E(ELEC)=-27979.269 | | E(HARM)=0.000 E(CDIH)=11.420 E(NCS )=0.000 E(NOE )=107.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.092 E(kin)=72.026 temperature=3.336 | | Etotal =160.237 grad(E)=0.341 E(BOND)=38.963 E(ANGL)=49.441 | | E(DIHE)=13.508 E(IMPR)=26.000 E(VDW )=39.374 E(ELEC)=95.987 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13342.172 E(kin)=5428.400 temperature=251.433 | | Etotal =-18770.573 grad(E)=24.704 E(BOND)=2044.982 E(ANGL)=1686.958 | | E(DIHE)=4160.521 E(IMPR)=426.813 E(VDW )=894.288 E(ELEC)=-28116.128 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=120.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13309.400 E(kin)=5408.705 temperature=250.521 | | Etotal =-18718.104 grad(E)=24.874 E(BOND)=2090.040 E(ANGL)=1680.350 | | E(DIHE)=4180.021 E(IMPR)=413.316 E(VDW )=871.777 E(ELEC)=-28080.560 | | E(HARM)=0.000 E(CDIH)=10.087 E(NCS )=0.000 E(NOE )=116.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.929 E(kin)=31.471 temperature=1.458 | | Etotal =35.034 grad(E)=0.187 E(BOND)=31.985 E(ANGL)=23.376 | | E(DIHE)=20.388 E(IMPR)=12.955 E(VDW )=29.244 E(ELEC)=45.041 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=7.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13169.066 E(kin)=5432.837 temperature=251.639 | | Etotal =-18601.903 grad(E)=25.027 E(BOND)=2106.414 E(ANGL)=1698.160 | | E(DIHE)=4194.023 E(IMPR)=417.821 E(VDW )=873.318 E(ELEC)=-28013.033 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=110.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.654 E(kin)=63.873 temperature=2.958 | | Etotal =155.813 grad(E)=0.317 E(BOND)=38.564 E(ANGL)=44.388 | | E(DIHE)=18.927 E(IMPR)=22.732 E(VDW )=36.329 E(ELEC)=95.386 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=7.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13396.559 E(kin)=5380.443 temperature=249.212 | | Etotal =-18777.002 grad(E)=24.637 E(BOND)=2060.806 E(ANGL)=1681.695 | | E(DIHE)=4165.165 E(IMPR)=393.154 E(VDW )=870.605 E(ELEC)=-28076.667 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=119.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13395.305 E(kin)=5402.502 temperature=250.234 | | Etotal =-18797.807 grad(E)=24.749 E(BOND)=2082.691 E(ANGL)=1696.610 | | E(DIHE)=4168.209 E(IMPR)=408.605 E(VDW )=886.157 E(ELEC)=-28171.178 | | E(HARM)=0.000 E(CDIH)=11.114 E(NCS )=0.000 E(NOE )=119.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.481 E(kin)=29.178 temperature=1.351 | | Etotal =29.847 grad(E)=0.130 E(BOND)=34.852 E(ANGL)=21.255 | | E(DIHE)=5.724 E(IMPR)=13.207 E(VDW )=46.043 E(ELEC)=52.467 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13225.626 E(kin)=5425.253 temperature=251.287 | | Etotal =-18650.879 grad(E)=24.958 E(BOND)=2100.483 E(ANGL)=1697.772 | | E(DIHE)=4187.569 E(IMPR)=415.517 E(VDW )=876.528 E(ELEC)=-28052.569 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=112.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.267 E(kin)=58.696 temperature=2.719 | | Etotal =160.084 grad(E)=0.307 E(BOND)=39.045 E(ANGL)=39.889 | | E(DIHE)=20.045 E(IMPR)=21.145 E(VDW )=39.380 E(ELEC)=110.460 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00560 -0.00999 -0.01514 ang. mom. [amu A/ps] :-289882.19062-181533.44310 97243.68473 kin. ener. [Kcal/mol] : 0.15597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13789.366 E(kin)=4834.735 temperature=223.936 | | Etotal =-18624.100 grad(E)=25.293 E(BOND)=2023.147 E(ANGL)=1741.040 | | E(DIHE)=4165.165 E(IMPR)=524.370 E(VDW )=870.605 E(ELEC)=-28076.667 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=119.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 998575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14437.673 E(kin)=4875.389 temperature=225.819 | | Etotal =-19313.062 grad(E)=24.151 E(BOND)=1948.252 E(ANGL)=1567.657 | | E(DIHE)=4157.791 E(IMPR)=399.477 E(VDW )=871.363 E(ELEC)=-28399.725 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=129.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14199.495 E(kin)=4937.693 temperature=228.705 | | Etotal =-19137.188 grad(E)=24.253 E(BOND)=1989.757 E(ANGL)=1589.953 | | E(DIHE)=4178.460 E(IMPR)=413.379 E(VDW )=825.457 E(ELEC)=-28263.252 | | E(HARM)=0.000 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=118.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.939 E(kin)=50.958 temperature=2.360 | | Etotal =170.311 grad(E)=0.335 E(BOND)=36.130 E(ANGL)=46.468 | | E(DIHE)=8.187 E(IMPR)=28.736 E(VDW )=17.683 E(ELEC)=82.678 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 999252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14555.037 E(kin)=4795.984 temperature=222.141 | | Etotal =-19351.021 grad(E)=24.056 E(BOND)=1934.882 E(ANGL)=1579.214 | | E(DIHE)=4182.995 E(IMPR)=397.981 E(VDW )=993.340 E(ELEC)=-28564.215 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=116.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14560.495 E(kin)=4869.934 temperature=225.566 | | Etotal =-19430.429 grad(E)=23.804 E(BOND)=1944.378 E(ANGL)=1536.373 | | E(DIHE)=4179.871 E(IMPR)=389.690 E(VDW )=952.717 E(ELEC)=-28560.673 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=117.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.542 E(kin)=36.286 temperature=1.681 | | Etotal =38.730 grad(E)=0.136 E(BOND)=27.499 E(ANGL)=21.561 | | E(DIHE)=14.022 E(IMPR)=8.450 E(VDW )=33.783 E(ELEC)=49.403 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14379.995 E(kin)=4903.814 temperature=227.135 | | Etotal =-19283.809 grad(E)=24.029 E(BOND)=1967.068 E(ANGL)=1563.163 | | E(DIHE)=4179.165 E(IMPR)=401.534 E(VDW )=889.087 E(ELEC)=-28411.963 | | E(HARM)=0.000 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=118.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.266 E(kin)=55.718 temperature=2.581 | | Etotal =191.705 grad(E)=0.340 E(BOND)=39.314 E(ANGL)=45.053 | | E(DIHE)=11.503 E(IMPR)=24.267 E(VDW )=69.107 E(ELEC)=163.563 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=6.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14623.649 E(kin)=4863.497 temperature=225.268 | | Etotal =-19487.146 grad(E)=24.023 E(BOND)=1914.926 E(ANGL)=1571.063 | | E(DIHE)=4172.429 E(IMPR)=382.498 E(VDW )=1002.363 E(ELEC)=-28646.095 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=105.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14577.075 E(kin)=4868.097 temperature=225.481 | | Etotal =-19445.172 grad(E)=23.793 E(BOND)=1943.771 E(ANGL)=1537.962 | | E(DIHE)=4186.225 E(IMPR)=396.506 E(VDW )=996.551 E(ELEC)=-28629.286 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=112.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.207 E(kin)=29.366 temperature=1.360 | | Etotal =43.748 grad(E)=0.177 E(BOND)=22.881 E(ANGL)=19.695 | | E(DIHE)=9.978 E(IMPR)=12.946 E(VDW )=8.820 E(ELEC)=32.388 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=7.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14445.688 E(kin)=4891.908 temperature=226.584 | | Etotal =-19337.596 grad(E)=23.950 E(BOND)=1959.302 E(ANGL)=1554.763 | | E(DIHE)=4181.519 E(IMPR)=399.858 E(VDW )=924.908 E(ELEC)=-28484.404 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=116.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.676 E(kin)=51.387 temperature=2.380 | | Etotal =175.854 grad(E)=0.316 E(BOND)=36.408 E(ANGL)=40.294 | | E(DIHE)=11.510 E(IMPR)=21.309 E(VDW )=76.001 E(ELEC)=169.353 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14667.273 E(kin)=4864.827 temperature=225.329 | | Etotal =-19532.100 grad(E)=23.819 E(BOND)=1940.153 E(ANGL)=1535.393 | | E(DIHE)=4181.244 E(IMPR)=388.676 E(VDW )=1009.354 E(ELEC)=-28711.034 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=114.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14656.101 E(kin)=4863.323 temperature=225.260 | | Etotal =-19519.424 grad(E)=23.730 E(BOND)=1938.945 E(ANGL)=1535.860 | | E(DIHE)=4169.268 E(IMPR)=392.110 E(VDW )=1042.751 E(ELEC)=-28716.765 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=109.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.850 E(kin)=25.534 temperature=1.183 | | Etotal =26.720 grad(E)=0.199 E(BOND)=23.941 E(ANGL)=20.494 | | E(DIHE)=8.834 E(IMPR)=9.755 E(VDW )=20.086 E(ELEC)=24.323 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14498.291 E(kin)=4884.762 temperature=226.253 | | Etotal =-19383.053 grad(E)=23.895 E(BOND)=1954.213 E(ANGL)=1550.037 | | E(DIHE)=4178.456 E(IMPR)=397.921 E(VDW )=954.369 E(ELEC)=-28542.494 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=114.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.546 E(kin)=47.923 temperature=2.220 | | Etotal =171.962 grad(E)=0.307 E(BOND)=34.859 E(ANGL)=37.278 | | E(DIHE)=12.124 E(IMPR)=19.380 E(VDW )=83.885 E(ELEC)=178.274 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=7.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.01833 -0.01023 0.00231 ang. mom. [amu A/ps] : 90557.09575 -66428.36294 -82658.12745 kin. ener. [Kcal/mol] : 0.19297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15105.069 E(kin)=4377.768 temperature=202.770 | | Etotal =-19482.837 grad(E)=23.982 E(BOND)=1904.433 E(ANGL)=1589.385 | | E(DIHE)=4181.244 E(IMPR)=419.667 E(VDW )=1009.354 E(ELEC)=-28711.034 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=114.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15760.072 E(kin)=4311.779 temperature=199.713 | | Etotal =-20071.851 grad(E)=22.927 E(BOND)=1833.747 E(ANGL)=1466.523 | | E(DIHE)=4179.382 E(IMPR)=354.232 E(VDW )=986.542 E(ELEC)=-29018.375 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=118.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15514.778 E(kin)=4396.378 temperature=203.632 | | Etotal =-19911.156 grad(E)=23.240 E(BOND)=1862.230 E(ANGL)=1467.396 | | E(DIHE)=4179.738 E(IMPR)=367.518 E(VDW )=972.629 E(ELEC)=-28880.724 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=110.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.211 E(kin)=40.978 temperature=1.898 | | Etotal =158.263 grad(E)=0.268 E(BOND)=29.978 E(ANGL)=34.903 | | E(DIHE)=6.157 E(IMPR)=10.905 E(VDW )=23.896 E(ELEC)=80.829 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15868.595 E(kin)=4323.131 temperature=200.239 | | Etotal =-20191.726 grad(E)=23.119 E(BOND)=1826.947 E(ANGL)=1430.905 | | E(DIHE)=4194.605 E(IMPR)=348.717 E(VDW )=1137.267 E(ELEC)=-29245.962 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=102.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15808.770 E(kin)=4332.446 temperature=200.671 | | Etotal =-20141.216 grad(E)=22.870 E(BOND)=1837.003 E(ANGL)=1432.380 | | E(DIHE)=4193.573 E(IMPR)=351.673 E(VDW )=1106.275 E(ELEC)=-29181.058 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=107.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.605 E(kin)=21.337 temperature=0.988 | | Etotal =43.314 grad(E)=0.147 E(BOND)=23.617 E(ANGL)=26.312 | | E(DIHE)=8.722 E(IMPR)=11.199 E(VDW )=43.816 E(ELEC)=70.427 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15661.774 E(kin)=4364.412 temperature=202.151 | | Etotal =-20026.186 grad(E)=23.055 E(BOND)=1849.617 E(ANGL)=1449.888 | | E(DIHE)=4186.655 E(IMPR)=359.595 E(VDW )=1039.452 E(ELEC)=-29030.891 | | E(HARM)=0.000 E(CDIH)=10.779 E(NCS )=0.000 E(NOE )=108.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.733 E(kin)=45.706 temperature=2.117 | | Etotal =163.381 grad(E)=0.285 E(BOND)=29.788 E(ANGL)=35.522 | | E(DIHE)=10.239 E(IMPR)=13.599 E(VDW )=75.569 E(ELEC)=168.217 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15979.957 E(kin)=4302.732 temperature=199.294 | | Etotal =-20282.689 grad(E)=22.813 E(BOND)=1824.788 E(ANGL)=1442.180 | | E(DIHE)=4170.345 E(IMPR)=349.716 E(VDW )=1052.191 E(ELEC)=-29238.493 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=107.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15917.594 E(kin)=4330.946 temperature=200.601 | | Etotal =-20248.540 grad(E)=22.715 E(BOND)=1829.039 E(ANGL)=1414.458 | | E(DIHE)=4189.972 E(IMPR)=351.419 E(VDW )=1113.229 E(ELEC)=-29263.961 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=107.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.686 E(kin)=23.511 temperature=1.089 | | Etotal =48.478 grad(E)=0.184 E(BOND)=21.540 E(ANGL)=18.097 | | E(DIHE)=9.232 E(IMPR)=15.167 E(VDW )=27.325 E(ELEC)=20.742 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15747.047 E(kin)=4353.256 temperature=201.635 | | Etotal =-20100.304 grad(E)=22.942 E(BOND)=1842.758 E(ANGL)=1438.078 | | E(DIHE)=4187.761 E(IMPR)=356.870 E(VDW )=1064.044 E(ELEC)=-29108.581 | | E(HARM)=0.000 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=108.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.079 E(kin)=42.730 temperature=1.979 | | Etotal =171.948 grad(E)=0.302 E(BOND)=28.988 E(ANGL)=35.062 | | E(DIHE)=10.037 E(IMPR)=14.657 E(VDW )=72.564 E(ELEC)=176.293 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15997.666 E(kin)=4330.333 temperature=200.573 | | Etotal =-20327.999 grad(E)=22.371 E(BOND)=1792.776 E(ANGL)=1438.849 | | E(DIHE)=4164.695 E(IMPR)=331.388 E(VDW )=1169.436 E(ELEC)=-29346.804 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=114.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15994.002 E(kin)=4319.918 temperature=200.090 | | Etotal =-20313.920 grad(E)=22.628 E(BOND)=1825.303 E(ANGL)=1418.699 | | E(DIHE)=4162.146 E(IMPR)=345.577 E(VDW )=1088.122 E(ELEC)=-29287.007 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=123.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.409 E(kin)=28.404 temperature=1.316 | | Etotal =33.481 grad(E)=0.219 E(BOND)=22.810 E(ANGL)=16.966 | | E(DIHE)=7.588 E(IMPR)=10.415 E(VDW )=32.802 E(ELEC)=47.767 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15808.786 E(kin)=4344.922 temperature=201.248 | | Etotal =-20153.708 grad(E)=22.863 E(BOND)=1838.394 E(ANGL)=1433.233 | | E(DIHE)=4181.357 E(IMPR)=354.047 E(VDW )=1070.064 E(ELEC)=-29153.188 | | E(HARM)=0.000 E(CDIH)=10.236 E(NCS )=0.000 E(NOE )=112.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.280 E(kin)=42.184 temperature=1.954 | | Etotal =176.099 grad(E)=0.314 E(BOND)=28.591 E(ANGL)=32.625 | | E(DIHE)=14.594 E(IMPR)=14.565 E(VDW )=65.779 E(ELEC)=172.769 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=8.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.02426 0.03376 -0.00806 ang. mom. [amu A/ps] : -30538.77491 -42872.17884 -32892.70925 kin. ener. [Kcal/mol] : 0.77613 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16484.705 E(kin)=3805.108 temperature=176.245 | | Etotal =-20289.813 grad(E)=22.467 E(BOND)=1762.246 E(ANGL)=1493.800 | | E(DIHE)=4164.695 E(IMPR)=345.153 E(VDW )=1169.436 E(ELEC)=-29346.804 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=114.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17074.928 E(kin)=3807.263 temperature=176.345 | | Etotal =-20882.191 grad(E)=21.235 E(BOND)=1719.142 E(ANGL)=1275.883 | | E(DIHE)=4189.972 E(IMPR)=307.196 E(VDW )=1145.195 E(ELEC)=-29642.301 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=112.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16848.736 E(kin)=3849.953 temperature=178.322 | | Etotal =-20698.689 grad(E)=21.664 E(BOND)=1725.780 E(ANGL)=1337.948 | | E(DIHE)=4174.497 E(IMPR)=320.233 E(VDW )=1087.412 E(ELEC)=-29472.115 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=120.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.733 E(kin)=39.785 temperature=1.843 | | Etotal =135.014 grad(E)=0.258 E(BOND)=23.621 E(ANGL)=43.989 | | E(DIHE)=7.054 E(IMPR)=13.170 E(VDW )=33.608 E(ELEC)=71.790 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=8.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17142.635 E(kin)=3851.298 temperature=178.385 | | Etotal =-20993.933 grad(E)=21.175 E(BOND)=1715.719 E(ANGL)=1275.013 | | E(DIHE)=4196.980 E(IMPR)=312.832 E(VDW )=1143.210 E(ELEC)=-29740.924 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=95.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17105.393 E(kin)=3787.634 temperature=175.436 | | Etotal =-20893.027 grad(E)=21.317 E(BOND)=1702.790 E(ANGL)=1287.152 | | E(DIHE)=4195.746 E(IMPR)=316.038 E(VDW )=1163.952 E(ELEC)=-29674.823 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=106.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.163 E(kin)=25.803 temperature=1.195 | | Etotal =35.984 grad(E)=0.162 E(BOND)=25.786 E(ANGL)=13.966 | | E(DIHE)=3.051 E(IMPR)=10.116 E(VDW )=12.169 E(ELEC)=34.795 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16977.064 E(kin)=3818.794 temperature=176.879 | | Etotal =-20795.858 grad(E)=21.490 E(BOND)=1714.285 E(ANGL)=1312.550 | | E(DIHE)=4185.122 E(IMPR)=318.136 E(VDW )=1125.682 E(ELEC)=-29573.469 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=113.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.492 E(kin)=45.774 temperature=2.120 | | Etotal =138.577 grad(E)=0.277 E(BOND)=27.269 E(ANGL)=41.353 | | E(DIHE)=11.934 E(IMPR)=11.928 E(VDW )=45.863 E(ELEC)=115.995 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=10.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17169.998 E(kin)=3742.634 temperature=173.352 | | Etotal =-20912.632 grad(E)=21.299 E(BOND)=1697.995 E(ANGL)=1262.409 | | E(DIHE)=4195.148 E(IMPR)=328.887 E(VDW )=1138.486 E(ELEC)=-29662.231 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=118.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17191.460 E(kin)=3779.168 temperature=175.044 | | Etotal =-20970.628 grad(E)=21.188 E(BOND)=1685.601 E(ANGL)=1279.218 | | E(DIHE)=4192.318 E(IMPR)=306.290 E(VDW )=1170.393 E(ELEC)=-29718.312 | | E(HARM)=0.000 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=103.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.714 E(kin)=37.071 temperature=1.717 | | Etotal =36.386 grad(E)=0.140 E(BOND)=25.752 E(ANGL)=16.710 | | E(DIHE)=4.028 E(IMPR)=10.539 E(VDW )=17.499 E(ELEC)=23.578 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17048.530 E(kin)=3805.585 temperature=176.267 | | Etotal =-20854.115 grad(E)=21.390 E(BOND)=1704.724 E(ANGL)=1301.439 | | E(DIHE)=4187.520 E(IMPR)=314.187 E(VDW )=1140.586 E(ELEC)=-29621.750 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=110.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.978 E(kin)=46.945 temperature=2.174 | | Etotal =141.532 grad(E)=0.279 E(BOND)=29.993 E(ANGL)=38.471 | | E(DIHE)=10.576 E(IMPR)=12.770 E(VDW )=44.142 E(ELEC)=117.547 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=9.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17279.428 E(kin)=3806.201 temperature=176.296 | | Etotal =-21085.629 grad(E)=21.007 E(BOND)=1673.276 E(ANGL)=1256.032 | | E(DIHE)=4172.535 E(IMPR)=308.780 E(VDW )=1203.898 E(ELEC)=-29819.313 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=111.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17203.157 E(kin)=3793.068 temperature=175.688 | | Etotal =-20996.225 grad(E)=21.186 E(BOND)=1685.639 E(ANGL)=1276.408 | | E(DIHE)=4185.803 E(IMPR)=313.452 E(VDW )=1171.490 E(ELEC)=-29742.074 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=104.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.479 E(kin)=24.881 temperature=1.152 | | Etotal =54.250 grad(E)=0.133 E(BOND)=20.797 E(ANGL)=13.158 | | E(DIHE)=7.644 E(IMPR)=7.995 E(VDW )=19.913 E(ELEC)=65.282 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17087.186 E(kin)=3802.456 temperature=176.122 | | Etotal =-20889.642 grad(E)=21.339 E(BOND)=1699.953 E(ANGL)=1295.182 | | E(DIHE)=4187.091 E(IMPR)=314.003 E(VDW )=1148.312 E(ELEC)=-29651.831 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=108.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.089 E(kin)=42.860 temperature=1.985 | | Etotal =139.807 grad(E)=0.266 E(BOND)=29.174 E(ANGL)=35.648 | | E(DIHE)=9.953 E(IMPR)=11.763 E(VDW )=41.709 E(ELEC)=118.924 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.03701 0.00996 0.01388 ang. mom. [amu A/ps] : 164008.18734 -5801.82433-149696.46181 kin. ener. [Kcal/mol] : 0.71898 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17831.479 E(kin)=3210.030 temperature=148.682 | | Etotal =-21041.509 grad(E)=21.159 E(BOND)=1656.849 E(ANGL)=1304.155 | | E(DIHE)=4172.535 E(IMPR)=321.202 E(VDW )=1203.898 E(ELEC)=-29819.313 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=111.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18329.124 E(kin)=3244.486 temperature=150.278 | | Etotal =-21573.610 grad(E)=19.839 E(BOND)=1610.410 E(ANGL)=1158.265 | | E(DIHE)=4184.115 E(IMPR)=285.030 E(VDW )=1255.172 E(ELEC)=-30183.500 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=109.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18131.209 E(kin)=3299.153 temperature=152.810 | | Etotal =-21430.362 grad(E)=20.183 E(BOND)=1600.602 E(ANGL)=1183.956 | | E(DIHE)=4173.140 E(IMPR)=292.104 E(VDW )=1225.535 E(ELEC)=-30021.477 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=105.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.066 E(kin)=37.688 temperature=1.746 | | Etotal =145.919 grad(E)=0.314 E(BOND)=27.348 E(ANGL)=40.763 | | E(DIHE)=6.049 E(IMPR)=13.006 E(VDW )=31.218 E(ELEC)=118.577 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18430.950 E(kin)=3250.927 temperature=150.577 | | Etotal =-21681.878 grad(E)=19.686 E(BOND)=1630.516 E(ANGL)=1132.478 | | E(DIHE)=4175.414 E(IMPR)=276.380 E(VDW )=1268.834 E(ELEC)=-30281.907 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=108.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18381.769 E(kin)=3250.869 temperature=150.574 | | Etotal =-21632.638 grad(E)=19.832 E(BOND)=1573.605 E(ANGL)=1152.958 | | E(DIHE)=4176.609 E(IMPR)=281.112 E(VDW )=1286.717 E(ELEC)=-30218.360 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=104.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.616 E(kin)=20.251 temperature=0.938 | | Etotal =34.625 grad(E)=0.185 E(BOND)=22.829 E(ANGL)=20.123 | | E(DIHE)=4.673 E(IMPR)=7.601 E(VDW )=15.211 E(ELEC)=32.908 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18256.489 E(kin)=3275.011 temperature=151.692 | | Etotal =-21531.500 grad(E)=20.008 E(BOND)=1587.103 E(ANGL)=1168.457 | | E(DIHE)=4174.874 E(IMPR)=286.608 E(VDW )=1256.126 E(ELEC)=-30119.919 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=104.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.502 E(kin)=38.704 temperature=1.793 | | Etotal =146.542 grad(E)=0.312 E(BOND)=28.579 E(ANGL)=35.686 | | E(DIHE)=5.676 E(IMPR)=11.986 E(VDW )=39.227 E(ELEC)=131.387 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18442.260 E(kin)=3249.564 temperature=150.514 | | Etotal =-21691.824 grad(E)=19.744 E(BOND)=1615.686 E(ANGL)=1148.342 | | E(DIHE)=4140.349 E(IMPR)=288.025 E(VDW )=1363.889 E(ELEC)=-30376.961 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=118.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18444.839 E(kin)=3240.244 temperature=150.082 | | Etotal =-21685.082 grad(E)=19.724 E(BOND)=1574.768 E(ANGL)=1149.739 | | E(DIHE)=4163.669 E(IMPR)=283.721 E(VDW )=1329.473 E(ELEC)=-30309.228 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=115.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.370 E(kin)=14.581 temperature=0.675 | | Etotal =14.210 grad(E)=0.117 E(BOND)=24.697 E(ANGL)=13.977 | | E(DIHE)=11.561 E(IMPR)=10.631 E(VDW )=28.242 E(ELEC)=41.663 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=4.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18319.272 E(kin)=3263.422 temperature=151.155 | | Etotal =-21582.694 grad(E)=19.913 E(BOND)=1582.992 E(ANGL)=1162.218 | | E(DIHE)=4171.139 E(IMPR)=285.645 E(VDW )=1280.575 E(ELEC)=-30183.022 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=108.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.526 E(kin)=36.581 temperature=1.694 | | Etotal =140.090 grad(E)=0.295 E(BOND)=27.957 E(ANGL)=31.496 | | E(DIHE)=9.692 E(IMPR)=11.632 E(VDW )=49.872 E(ELEC)=141.601 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18466.987 E(kin)=3240.877 temperature=150.111 | | Etotal =-21707.864 grad(E)=19.649 E(BOND)=1582.891 E(ANGL)=1144.650 | | E(DIHE)=4177.305 E(IMPR)=274.726 E(VDW )=1312.049 E(ELEC)=-30307.848 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=99.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18461.065 E(kin)=3241.170 temperature=150.125 | | Etotal =-21702.236 grad(E)=19.683 E(BOND)=1574.466 E(ANGL)=1158.701 | | E(DIHE)=4161.428 E(IMPR)=281.325 E(VDW )=1341.431 E(ELEC)=-30339.792 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=111.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.888 E(kin)=17.225 temperature=0.798 | | Etotal =18.970 grad(E)=0.143 E(BOND)=30.618 E(ANGL)=14.692 | | E(DIHE)=13.584 E(IMPR)=5.053 E(VDW )=15.214 E(ELEC)=32.266 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=9.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18354.721 E(kin)=3257.859 temperature=150.898 | | Etotal =-21612.580 grad(E)=19.856 E(BOND)=1580.860 E(ANGL)=1161.338 | | E(DIHE)=4168.712 E(IMPR)=284.565 E(VDW )=1295.789 E(ELEC)=-30222.214 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=109.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.836 E(kin)=34.215 temperature=1.585 | | Etotal =132.244 grad(E)=0.284 E(BOND)=28.883 E(ANGL)=28.289 | | E(DIHE)=11.587 E(IMPR)=10.553 E(VDW )=51.163 E(ELEC)=141.091 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.02329 -0.02346 -0.00786 ang. mom. [amu A/ps] : 15915.97731-204226.72744-135050.53898 kin. ener. [Kcal/mol] : 0.49961 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18951.752 E(kin)=2701.508 temperature=125.129 | | Etotal =-21653.260 grad(E)=19.869 E(BOND)=1582.891 E(ANGL)=1191.453 | | E(DIHE)=4177.305 E(IMPR)=282.527 E(VDW )=1312.049 E(ELEC)=-30307.848 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=99.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19566.673 E(kin)=2714.810 temperature=125.745 | | Etotal =-22281.482 grad(E)=18.276 E(BOND)=1448.316 E(ANGL)=1031.703 | | E(DIHE)=4165.729 E(IMPR)=264.349 E(VDW )=1329.767 E(ELEC)=-30637.851 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=108.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19328.963 E(kin)=2773.418 temperature=128.459 | | Etotal =-22102.381 grad(E)=18.564 E(BOND)=1465.120 E(ANGL)=1064.656 | | E(DIHE)=4176.612 E(IMPR)=259.608 E(VDW )=1309.357 E(ELEC)=-30492.469 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=105.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.293 E(kin)=40.527 temperature=1.877 | | Etotal =161.567 grad(E)=0.327 E(BOND)=29.202 E(ANGL)=33.875 | | E(DIHE)=9.166 E(IMPR)=11.927 E(VDW )=9.112 E(ELEC)=104.636 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19623.359 E(kin)=2699.714 temperature=125.046 | | Etotal =-22323.072 grad(E)=18.096 E(BOND)=1465.063 E(ANGL)=1004.299 | | E(DIHE)=4198.328 E(IMPR)=253.572 E(VDW )=1418.480 E(ELEC)=-30788.593 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=118.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19592.004 E(kin)=2704.982 temperature=125.290 | | Etotal =-22296.986 grad(E)=18.127 E(BOND)=1443.318 E(ANGL)=1016.027 | | E(DIHE)=4182.719 E(IMPR)=252.228 E(VDW )=1369.967 E(ELEC)=-30681.319 | | E(HARM)=0.000 E(CDIH)=7.306 E(NCS )=0.000 E(NOE )=112.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.262 E(kin)=17.776 temperature=0.823 | | Etotal =24.892 grad(E)=0.108 E(BOND)=22.133 E(ANGL)=14.261 | | E(DIHE)=10.818 E(IMPR)=8.089 E(VDW )=24.015 E(ELEC)=50.622 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19460.484 E(kin)=2739.200 temperature=126.875 | | Etotal =-22199.684 grad(E)=18.346 E(BOND)=1454.219 E(ANGL)=1040.342 | | E(DIHE)=4179.666 E(IMPR)=255.918 E(VDW )=1339.662 E(ELEC)=-30586.894 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=109.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.049 E(kin)=46.369 temperature=2.148 | | Etotal =151.095 grad(E)=0.327 E(BOND)=28.110 E(ANGL)=35.590 | | E(DIHE)=10.481 E(IMPR)=10.838 E(VDW )=35.331 E(ELEC)=125.187 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19688.953 E(kin)=2674.336 temperature=123.870 | | Etotal =-22363.289 grad(E)=18.050 E(BOND)=1467.617 E(ANGL)=1004.562 | | E(DIHE)=4163.057 E(IMPR)=251.609 E(VDW )=1500.085 E(ELEC)=-30862.890 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=101.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19657.834 E(kin)=2706.554 temperature=125.362 | | Etotal =-22364.388 grad(E)=17.999 E(BOND)=1433.869 E(ANGL)=1013.627 | | E(DIHE)=4180.304 E(IMPR)=243.439 E(VDW )=1476.852 E(ELEC)=-30825.181 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=103.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.001 E(kin)=15.849 temperature=0.734 | | Etotal =26.858 grad(E)=0.126 E(BOND)=27.021 E(ANGL)=15.361 | | E(DIHE)=14.554 E(IMPR)=5.710 E(VDW )=26.580 E(ELEC)=49.106 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19526.267 E(kin)=2728.318 temperature=126.370 | | Etotal =-22254.585 grad(E)=18.230 E(BOND)=1447.436 E(ANGL)=1031.437 | | E(DIHE)=4179.878 E(IMPR)=251.759 E(VDW )=1385.392 E(ELEC)=-30666.323 | | E(HARM)=0.000 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=107.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.061 E(kin)=41.880 temperature=1.940 | | Etotal =146.590 grad(E)=0.322 E(BOND)=29.363 E(ANGL)=32.889 | | E(DIHE)=11.997 E(IMPR)=11.126 E(VDW )=72.457 E(ELEC)=154.498 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19673.266 E(kin)=2694.879 temperature=124.822 | | Etotal =-22368.145 grad(E)=18.011 E(BOND)=1431.203 E(ANGL)=1024.744 | | E(DIHE)=4169.145 E(IMPR)=239.835 E(VDW )=1350.738 E(ELEC)=-30702.501 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=107.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19672.660 E(kin)=2697.050 temperature=124.922 | | Etotal =-22369.710 grad(E)=17.978 E(BOND)=1433.598 E(ANGL)=1020.258 | | E(DIHE)=4164.855 E(IMPR)=250.095 E(VDW )=1425.676 E(ELEC)=-30772.326 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=98.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.925 E(kin)=14.713 temperature=0.681 | | Etotal =14.880 grad(E)=0.097 E(BOND)=29.137 E(ANGL)=15.727 | | E(DIHE)=5.893 E(IMPR)=6.925 E(VDW )=51.641 E(ELEC)=43.046 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=5.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19562.865 E(kin)=2720.501 temperature=126.008 | | Etotal =-22283.366 grad(E)=18.167 E(BOND)=1443.976 E(ANGL)=1028.642 | | E(DIHE)=4176.123 E(IMPR)=251.343 E(VDW )=1395.463 E(ELEC)=-30692.824 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=105.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.376 E(kin)=39.407 temperature=1.825 | | Etotal =136.590 grad(E)=0.303 E(BOND)=29.913 E(ANGL)=29.942 | | E(DIHE)=12.607 E(IMPR)=10.264 E(VDW )=70.061 E(ELEC)=143.081 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.00862 -0.01280 0.00595 ang. mom. [amu A/ps] :-131165.74160 -7867.70764 138796.96065 kin. ener. [Kcal/mol] : 0.11837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20153.316 E(kin)=2177.437 temperature=100.855 | | Etotal =-22330.753 grad(E)=18.156 E(BOND)=1431.203 E(ANGL)=1062.137 | | E(DIHE)=4169.145 E(IMPR)=239.835 E(VDW )=1350.738 E(ELEC)=-30702.501 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=107.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20740.938 E(kin)=2175.674 temperature=100.773 | | Etotal =-22916.612 grad(E)=16.561 E(BOND)=1323.006 E(ANGL)=926.148 | | E(DIHE)=4178.004 E(IMPR)=216.348 E(VDW )=1460.134 E(ELEC)=-31125.572 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=96.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20523.945 E(kin)=2230.309 temperature=103.304 | | Etotal =-22754.254 grad(E)=16.830 E(BOND)=1333.475 E(ANGL)=940.564 | | E(DIHE)=4173.430 E(IMPR)=230.503 E(VDW )=1373.586 E(ELEC)=-30909.085 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=95.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.456 E(kin)=37.338 temperature=1.729 | | Etotal =147.057 grad(E)=0.365 E(BOND)=24.327 E(ANGL)=39.504 | | E(DIHE)=5.305 E(IMPR)=8.870 E(VDW )=44.169 E(ELEC)=132.330 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20831.665 E(kin)=2157.177 temperature=99.916 | | Etotal =-22988.843 grad(E)=16.401 E(BOND)=1327.735 E(ANGL)=887.181 | | E(DIHE)=4207.418 E(IMPR)=222.553 E(VDW )=1519.011 E(ELEC)=-31257.421 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=97.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20797.683 E(kin)=2169.399 temperature=100.482 | | Etotal =-22967.082 grad(E)=16.350 E(BOND)=1304.718 E(ANGL)=888.870 | | E(DIHE)=4195.520 E(IMPR)=220.436 E(VDW )=1506.146 E(ELEC)=-31188.985 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=98.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.920 E(kin)=11.599 temperature=0.537 | | Etotal =22.663 grad(E)=0.136 E(BOND)=18.346 E(ANGL)=14.952 | | E(DIHE)=9.658 E(IMPR)=4.810 E(VDW )=14.668 E(ELEC)=38.022 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=2.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20660.814 E(kin)=2199.854 temperature=101.893 | | Etotal =-22860.668 grad(E)=16.590 E(BOND)=1319.096 E(ANGL)=914.717 | | E(DIHE)=4184.475 E(IMPR)=225.469 E(VDW )=1439.866 E(ELEC)=-31049.035 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=97.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.929 E(kin)=41.132 temperature=1.905 | | Etotal =149.645 grad(E)=0.366 E(BOND)=25.902 E(ANGL)=39.499 | | E(DIHE)=13.517 E(IMPR)=8.732 E(VDW )=74.001 E(ELEC)=170.483 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20844.659 E(kin)=2190.170 temperature=101.444 | | Etotal =-23034.829 grad(E)=16.207 E(BOND)=1304.313 E(ANGL)=877.613 | | E(DIHE)=4184.538 E(IMPR)=220.904 E(VDW )=1488.160 E(ELEC)=-31220.920 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=102.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20852.391 E(kin)=2161.182 temperature=100.102 | | Etotal =-23013.572 grad(E)=16.255 E(BOND)=1301.815 E(ANGL)=894.317 | | E(DIHE)=4190.872 E(IMPR)=221.622 E(VDW )=1512.350 E(ELEC)=-31246.431 | | E(HARM)=0.000 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=104.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.372 E(kin)=13.698 temperature=0.634 | | Etotal =14.718 grad(E)=0.103 E(BOND)=20.729 E(ANGL)=13.171 | | E(DIHE)=7.729 E(IMPR)=5.742 E(VDW )=10.743 E(ELEC)=22.209 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20724.673 E(kin)=2186.963 temperature=101.296 | | Etotal =-22911.636 grad(E)=16.478 E(BOND)=1313.336 E(ANGL)=907.917 | | E(DIHE)=4186.607 E(IMPR)=224.187 E(VDW )=1464.027 E(ELEC)=-31114.834 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=99.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.445 E(kin)=39.023 temperature=1.807 | | Etotal =142.116 grad(E)=0.343 E(BOND)=25.630 E(ANGL)=34.502 | | E(DIHE)=12.280 E(IMPR)=8.069 E(VDW )=69.690 E(ELEC)=167.928 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20877.338 E(kin)=2159.696 temperature=100.033 | | Etotal =-23037.034 grad(E)=16.158 E(BOND)=1302.959 E(ANGL)=896.649 | | E(DIHE)=4171.521 E(IMPR)=220.167 E(VDW )=1488.651 E(ELEC)=-31223.772 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=101.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20869.079 E(kin)=2162.134 temperature=100.146 | | Etotal =-23031.213 grad(E)=16.221 E(BOND)=1301.710 E(ANGL)=895.368 | | E(DIHE)=4180.001 E(IMPR)=219.430 E(VDW )=1482.221 E(ELEC)=-31215.050 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=97.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.646 E(kin)=13.395 temperature=0.620 | | Etotal =14.826 grad(E)=0.107 E(BOND)=15.362 E(ANGL)=13.344 | | E(DIHE)=3.507 E(IMPR)=5.735 E(VDW )=7.773 E(ELEC)=23.001 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20760.775 E(kin)=2180.756 temperature=101.008 | | Etotal =-22941.530 grad(E)=16.414 E(BOND)=1310.429 E(ANGL)=904.780 | | E(DIHE)=4184.956 E(IMPR)=222.998 E(VDW )=1468.576 E(ELEC)=-31139.888 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=99.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.992 E(kin)=36.090 temperature=1.672 | | Etotal =133.730 grad(E)=0.322 E(BOND)=24.021 E(ANGL)=31.094 | | E(DIHE)=11.152 E(IMPR)=7.829 E(VDW )=60.990 E(ELEC)=152.201 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=5.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00716 -0.00246 -0.01031 ang. mom. [amu A/ps] : -87172.43337 145590.22686 20246.66309 kin. ener. [Kcal/mol] : 0.07078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21430.858 E(kin)=1606.176 temperature=74.395 | | Etotal =-23037.034 grad(E)=16.158 E(BOND)=1302.959 E(ANGL)=896.649 | | E(DIHE)=4171.521 E(IMPR)=220.167 E(VDW )=1488.651 E(ELEC)=-31223.772 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=101.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21964.774 E(kin)=1657.092 temperature=76.753 | | Etotal =-23621.866 grad(E)=14.222 E(BOND)=1180.938 E(ANGL)=762.274 | | E(DIHE)=4170.287 E(IMPR)=188.415 E(VDW )=1562.652 E(ELEC)=-31594.860 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=101.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21763.783 E(kin)=1685.069 temperature=78.049 | | Etotal =-23448.852 grad(E)=14.561 E(BOND)=1201.508 E(ANGL)=800.406 | | E(DIHE)=4171.123 E(IMPR)=191.349 E(VDW )=1502.009 E(ELEC)=-31424.118 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=102.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.018 E(kin)=36.779 temperature=1.704 | | Etotal =137.480 grad(E)=0.429 E(BOND)=25.472 E(ANGL)=32.753 | | E(DIHE)=4.599 E(IMPR)=5.200 E(VDW )=19.921 E(ELEC)=93.938 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22034.636 E(kin)=1629.051 temperature=75.455 | | Etotal =-23663.687 grad(E)=14.085 E(BOND)=1193.108 E(ANGL)=755.771 | | E(DIHE)=4191.003 E(IMPR)=187.642 E(VDW )=1663.386 E(ELEC)=-31753.418 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=92.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22011.101 E(kin)=1627.009 temperature=75.360 | | Etotal =-23638.110 grad(E)=14.057 E(BOND)=1175.762 E(ANGL)=767.144 | | E(DIHE)=4178.733 E(IMPR)=187.078 E(VDW )=1630.986 E(ELEC)=-31686.437 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=101.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.280 E(kin)=13.667 temperature=0.633 | | Etotal =19.237 grad(E)=0.176 E(BOND)=13.059 E(ANGL)=10.302 | | E(DIHE)=7.420 E(IMPR)=3.607 E(VDW )=37.162 E(ELEC)=52.044 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21887.442 E(kin)=1656.039 temperature=76.705 | | Etotal =-23543.481 grad(E)=14.309 E(BOND)=1188.635 E(ANGL)=783.775 | | E(DIHE)=4174.928 E(IMPR)=189.213 E(VDW )=1566.497 E(ELEC)=-31555.277 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=102.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.445 E(kin)=40.156 temperature=1.860 | | Etotal =136.346 grad(E)=0.414 E(BOND)=23.987 E(ANGL)=29.428 | | E(DIHE)=7.251 E(IMPR)=4.958 E(VDW )=71.047 E(ELEC)=151.557 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=3.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22048.878 E(kin)=1612.022 temperature=74.666 | | Etotal =-23660.900 grad(E)=13.935 E(BOND)=1178.974 E(ANGL)=763.326 | | E(DIHE)=4177.939 E(IMPR)=180.146 E(VDW )=1588.544 E(ELEC)=-31653.223 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=97.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22054.733 E(kin)=1620.210 temperature=75.045 | | Etotal =-23674.943 grad(E)=13.950 E(BOND)=1171.096 E(ANGL)=756.443 | | E(DIHE)=4182.779 E(IMPR)=184.804 E(VDW )=1633.878 E(ELEC)=-31710.072 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=98.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.195 E(kin)=10.511 temperature=0.487 | | Etotal =10.125 grad(E)=0.077 E(BOND)=14.862 E(ANGL)=10.715 | | E(DIHE)=5.504 E(IMPR)=5.433 E(VDW )=21.647 E(ELEC)=33.821 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=4.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21943.206 E(kin)=1644.096 temperature=76.151 | | Etotal =-23587.302 grad(E)=14.189 E(BOND)=1182.788 E(ANGL)=774.664 | | E(DIHE)=4177.545 E(IMPR)=187.744 E(VDW )=1588.958 E(ELEC)=-31606.876 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=101.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.289 E(kin)=37.378 temperature=1.731 | | Etotal =127.546 grad(E)=0.380 E(BOND)=22.926 E(ANGL)=27.957 | | E(DIHE)=7.672 E(IMPR)=5.527 E(VDW )=67.307 E(ELEC)=144.979 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22011.868 E(kin)=1604.235 temperature=74.305 | | Etotal =-23616.102 grad(E)=14.063 E(BOND)=1194.393 E(ANGL)=769.626 | | E(DIHE)=4164.647 E(IMPR)=189.899 E(VDW )=1554.849 E(ELEC)=-31604.566 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=108.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22034.181 E(kin)=1614.734 temperature=74.791 | | Etotal =-23648.915 grad(E)=13.994 E(BOND)=1173.964 E(ANGL)=770.306 | | E(DIHE)=4163.513 E(IMPR)=184.909 E(VDW )=1589.571 E(ELEC)=-31637.245 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=98.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.023 E(kin)=9.798 temperature=0.454 | | Etotal =14.169 grad(E)=0.104 E(BOND)=17.109 E(ANGL)=14.288 | | E(DIHE)=7.556 E(IMPR)=4.270 E(VDW )=18.877 E(ELEC)=29.417 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21965.950 E(kin)=1636.755 temperature=75.811 | | Etotal =-23602.705 grad(E)=14.141 E(BOND)=1180.582 E(ANGL)=773.575 | | E(DIHE)=4174.037 E(IMPR)=187.035 E(VDW )=1589.111 E(ELEC)=-31614.468 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=100.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.519 E(kin)=35.121 temperature=1.627 | | Etotal =113.855 grad(E)=0.344 E(BOND)=21.954 E(ANGL)=25.314 | | E(DIHE)=9.764 E(IMPR)=5.383 E(VDW )=59.050 E(ELEC)=127.097 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : -0.00406 0.00846 0.00334 ang. mom. [amu A/ps] : -58637.52291 4453.31341 12941.57617 kin. ener. [Kcal/mol] : 0.04296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22529.044 E(kin)=1087.058 temperature=50.350 | | Etotal =-23616.102 grad(E)=14.063 E(BOND)=1194.393 E(ANGL)=769.626 | | E(DIHE)=4164.647 E(IMPR)=189.899 E(VDW )=1554.849 E(ELEC)=-31604.566 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=108.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23148.193 E(kin)=1094.779 temperature=50.708 | | Etotal =-24242.973 grad(E)=11.497 E(BOND)=1066.029 E(ANGL)=635.921 | | E(DIHE)=4162.793 E(IMPR)=157.977 E(VDW )=1616.489 E(ELEC)=-31981.102 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=92.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22917.269 E(kin)=1154.547 temperature=53.476 | | Etotal =-24071.816 grad(E)=11.976 E(BOND)=1067.885 E(ANGL)=668.612 | | E(DIHE)=4160.037 E(IMPR)=162.042 E(VDW )=1555.684 E(ELEC)=-31785.998 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=94.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.756 E(kin)=38.926 temperature=1.803 | | Etotal =157.963 grad(E)=0.538 E(BOND)=26.744 E(ANGL)=33.529 | | E(DIHE)=2.640 E(IMPR)=7.359 E(VDW )=25.232 E(ELEC)=116.390 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23200.375 E(kin)=1075.087 temperature=49.796 | | Etotal =-24275.462 grad(E)=11.247 E(BOND)=1069.348 E(ANGL)=622.407 | | E(DIHE)=4173.066 E(IMPR)=153.985 E(VDW )=1750.525 E(ELEC)=-32143.483 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=93.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23185.694 E(kin)=1085.075 temperature=50.259 | | Etotal =-24270.769 grad(E)=11.313 E(BOND)=1039.354 E(ANGL)=626.335 | | E(DIHE)=4171.671 E(IMPR)=151.518 E(VDW )=1713.825 E(ELEC)=-32073.081 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=93.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.524 E(kin)=12.029 temperature=0.557 | | Etotal =15.140 grad(E)=0.165 E(BOND)=16.982 E(ANGL)=10.924 | | E(DIHE)=3.565 E(IMPR)=3.302 E(VDW )=38.121 E(ELEC)=49.176 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=0.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23051.481 E(kin)=1119.811 temperature=51.868 | | Etotal =-24171.292 grad(E)=11.645 E(BOND)=1053.619 E(ANGL)=647.473 | | E(DIHE)=4165.854 E(IMPR)=156.780 E(VDW )=1634.754 E(ELEC)=-31929.539 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=93.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.058 E(kin)=45.128 temperature=2.090 | | Etotal =149.955 grad(E)=0.518 E(BOND)=26.558 E(ANGL)=32.689 | | E(DIHE)=6.609 E(IMPR)=7.760 E(VDW )=85.423 E(ELEC)=169.076 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23222.411 E(kin)=1079.942 temperature=50.021 | | Etotal =-24302.353 grad(E)=11.253 E(BOND)=1047.473 E(ANGL)=616.158 | | E(DIHE)=4171.692 E(IMPR)=155.942 E(VDW )=1725.851 E(ELEC)=-32123.312 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=98.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23218.065 E(kin)=1082.392 temperature=50.134 | | Etotal =-24300.457 grad(E)=11.241 E(BOND)=1040.815 E(ANGL)=626.752 | | E(DIHE)=4172.155 E(IMPR)=152.573 E(VDW )=1741.394 E(ELEC)=-32137.081 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=96.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.038 E(kin)=8.092 temperature=0.375 | | Etotal =11.327 grad(E)=0.077 E(BOND)=14.658 E(ANGL)=8.068 | | E(DIHE)=1.773 E(IMPR)=2.670 E(VDW )=12.758 E(ELEC)=19.198 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23107.009 E(kin)=1107.338 temperature=51.290 | | Etotal =-24214.347 grad(E)=11.510 E(BOND)=1049.351 E(ANGL)=640.566 | | E(DIHE)=4167.954 E(IMPR)=155.378 E(VDW )=1670.301 E(ELEC)=-31998.720 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=94.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.036 E(kin)=41.118 temperature=1.904 | | Etotal =136.898 grad(E)=0.466 E(BOND)=24.047 E(ANGL)=28.801 | | E(DIHE)=6.244 E(IMPR)=6.816 E(VDW )=86.290 E(ELEC)=169.565 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23185.608 E(kin)=1067.930 temperature=49.464 | | Etotal =-24253.538 grad(E)=11.473 E(BOND)=1052.749 E(ANGL)=645.647 | | E(DIHE)=4166.801 E(IMPR)=157.370 E(VDW )=1663.128 E(ELEC)=-32038.434 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=93.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23204.298 E(kin)=1074.928 temperature=49.789 | | Etotal =-24279.226 grad(E)=11.273 E(BOND)=1037.478 E(ANGL)=634.107 | | E(DIHE)=4169.145 E(IMPR)=152.344 E(VDW )=1670.755 E(ELEC)=-32044.701 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=96.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.892 E(kin)=6.348 temperature=0.294 | | Etotal =14.282 grad(E)=0.095 E(BOND)=15.146 E(ANGL)=9.348 | | E(DIHE)=2.095 E(IMPR)=2.721 E(VDW )=18.334 E(ELEC)=31.221 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23131.331 E(kin)=1099.236 temperature=50.914 | | Etotal =-24230.567 grad(E)=11.451 E(BOND)=1046.383 E(ANGL)=638.951 | | E(DIHE)=4168.252 E(IMPR)=154.619 E(VDW )=1670.414 E(ELEC)=-32010.215 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=95.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.629 E(kin)=38.406 temperature=1.779 | | Etotal =122.050 grad(E)=0.419 E(BOND)=22.748 E(ANGL)=25.531 | | E(DIHE)=5.532 E(IMPR)=6.198 E(VDW )=75.290 E(ELEC)=149.012 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 SELRPN: 1477 atoms have been selected out of 7243 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 SELRPN: 7243 atoms have been selected out of 7243 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 SELRPN: 8 atoms have been selected out of 7243 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 SELRPN: 26 atoms have been selected out of 7243 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 SELRPN: 2 atoms have been selected out of 7243 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 170 atoms have been selected out of 7243 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 SELRPN: 188 atoms have been selected out of 7243 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7243 atoms have been selected out of 7243 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 21729 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00110 0.00357 -0.00222 ang. mom. [amu A/ps] : -20219.03382 -69045.65187 -14685.06871 kin. ener. [Kcal/mol] : 0.00819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23711.121 E(kin)=542.416 temperature=25.124 | | Etotal =-24253.538 grad(E)=11.473 E(BOND)=1052.749 E(ANGL)=645.647 | | E(DIHE)=4166.801 E(IMPR)=157.370 E(VDW )=1663.128 E(ELEC)=-32038.434 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=93.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24291.937 E(kin)=561.634 temperature=26.014 | | Etotal =-24853.571 grad(E)=8.053 E(BOND)=913.508 E(ANGL)=499.157 | | E(DIHE)=4159.429 E(IMPR)=123.006 E(VDW )=1705.895 E(ELEC)=-32354.775 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=95.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24087.270 E(kin)=610.365 temperature=28.271 | | Etotal =-24697.635 grad(E)=8.734 E(BOND)=927.794 E(ANGL)=533.378 | | E(DIHE)=4165.359 E(IMPR)=127.141 E(VDW )=1659.579 E(ELEC)=-32207.826 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=92.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.358 E(kin)=41.694 temperature=1.931 | | Etotal =141.704 grad(E)=0.692 E(BOND)=27.998 E(ANGL)=30.121 | | E(DIHE)=3.996 E(IMPR)=4.899 E(VDW )=17.300 E(ELEC)=97.209 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24353.049 E(kin)=541.136 temperature=25.064 | | Etotal =-24894.185 grad(E)=7.756 E(BOND)=927.409 E(ANGL)=491.621 | | E(DIHE)=4164.663 E(IMPR)=120.778 E(VDW )=1779.712 E(ELEC)=-32474.409 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=90.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24327.821 E(kin)=546.576 temperature=25.316 | | Etotal =-24874.397 grad(E)=7.917 E(BOND)=904.786 E(ANGL)=503.666 | | E(DIHE)=4162.263 E(IMPR)=121.277 E(VDW )=1768.567 E(ELEC)=-32431.688 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=91.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.824 E(kin)=9.265 temperature=0.429 | | Etotal =16.772 grad(E)=0.202 E(BOND)=14.000 E(ANGL)=7.690 | | E(DIHE)=2.427 E(IMPR)=1.776 E(VDW )=30.258 E(ELEC)=46.293 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24207.545 E(kin)=578.471 temperature=26.794 | | Etotal =-24786.016 grad(E)=8.325 E(BOND)=916.290 E(ANGL)=518.522 | | E(DIHE)=4163.811 E(IMPR)=124.209 E(VDW )=1714.073 E(ELEC)=-32319.757 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=91.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.616 E(kin)=43.925 temperature=2.035 | | Etotal =134.134 grad(E)=0.653 E(BOND)=24.945 E(ANGL)=26.531 | | E(DIHE)=3.650 E(IMPR)=4.709 E(VDW )=59.808 E(ELEC)=135.369 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=2.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24353.017 E(kin)=547.547 temperature=25.361 | | Etotal =-24900.564 grad(E)=7.812 E(BOND)=911.775 E(ANGL)=495.885 | | E(DIHE)=4162.894 E(IMPR)=120.884 E(VDW )=1767.715 E(ELEC)=-32449.332 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=84.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24355.408 E(kin)=539.995 temperature=25.012 | | Etotal =-24895.403 grad(E)=7.820 E(BOND)=902.413 E(ANGL)=493.646 | | E(DIHE)=4162.421 E(IMPR)=119.186 E(VDW )=1776.706 E(ELEC)=-32444.259 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=89.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.412 E(kin)=6.454 temperature=0.299 | | Etotal =6.572 grad(E)=0.116 E(BOND)=14.615 E(ANGL)=5.971 | | E(DIHE)=1.863 E(IMPR)=1.430 E(VDW )=4.723 E(ELEC)=11.139 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24256.833 E(kin)=565.646 temperature=26.200 | | Etotal =-24822.478 grad(E)=8.157 E(BOND)=911.664 E(ANGL)=510.230 | | E(DIHE)=4163.348 E(IMPR)=122.535 E(VDW )=1734.951 E(ELEC)=-32361.257 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=91.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.973 E(kin)=40.362 temperature=1.869 | | Etotal =121.112 grad(E)=0.588 E(BOND)=22.997 E(ANGL)=24.873 | | E(DIHE)=3.236 E(IMPR)=4.590 E(VDW )=57.130 E(ELEC)=125.310 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=2.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24315.327 E(kin)=519.184 temperature=24.048 | | Etotal =-24834.511 grad(E)=8.235 E(BOND)=915.151 E(ANGL)=521.852 | | E(DIHE)=4152.942 E(IMPR)=123.914 E(VDW )=1728.243 E(ELEC)=-32374.876 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=92.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24341.971 E(kin)=534.667 temperature=24.765 | | Etotal =-24876.639 grad(E)=7.866 E(BOND)=902.078 E(ANGL)=504.001 | | E(DIHE)=4158.201 E(IMPR)=120.235 E(VDW )=1737.916 E(ELEC)=-32392.487 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=88.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.523 E(kin)=5.619 temperature=0.260 | | Etotal =15.468 grad(E)=0.117 E(BOND)=13.244 E(ANGL)=8.052 | | E(DIHE)=3.450 E(IMPR)=2.040 E(VDW )=17.891 E(ELEC)=26.056 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24278.117 E(kin)=557.901 temperature=25.841 | | Etotal =-24836.018 grad(E)=8.084 E(BOND)=909.268 E(ANGL)=508.673 | | E(DIHE)=4162.061 E(IMPR)=121.960 E(VDW )=1735.692 E(ELEC)=-32369.065 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=90.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.806 E(kin)=37.545 temperature=1.739 | | Etotal =107.754 grad(E)=0.528 E(BOND)=21.394 E(ANGL)=22.079 | | E(DIHE)=3.974 E(IMPR)=4.223 E(VDW )=50.295 E(ELEC)=110.134 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.58872 4.03916 -12.88275 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 21729 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24834.511 grad(E)=8.235 E(BOND)=915.151 E(ANGL)=521.852 | | E(DIHE)=4152.942 E(IMPR)=123.914 E(VDW )=1728.243 E(ELEC)=-32374.876 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=92.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24842.648 grad(E)=8.039 E(BOND)=911.274 E(ANGL)=518.559 | | E(DIHE)=4152.886 E(IMPR)=123.104 E(VDW )=1728.161 E(ELEC)=-32374.843 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=92.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-24906.998 grad(E)=6.364 E(BOND)=879.937 E(ANGL)=492.736 | | E(DIHE)=4152.420 E(IMPR)=117.175 E(VDW )=1727.482 E(ELEC)=-32374.544 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=92.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25006.273 grad(E)=4.745 E(BOND)=820.534 E(ANGL)=456.466 | | E(DIHE)=4151.283 E(IMPR)=115.843 E(VDW )=1725.963 E(ELEC)=-32373.491 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=91.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25029.494 grad(E)=7.490 E(BOND)=792.300 E(ANGL)=446.859 | | E(DIHE)=4151.010 E(IMPR)=134.825 E(VDW )=1724.997 E(ELEC)=-32375.792 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=90.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25042.062 grad(E)=4.366 E(BOND)=799.581 E(ANGL)=449.325 | | E(DIHE)=4151.076 E(IMPR)=111.026 E(VDW )=1725.271 E(ELEC)=-32374.936 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=91.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25082.728 grad(E)=2.640 E(BOND)=782.442 E(ANGL)=438.350 | | E(DIHE)=4150.789 E(IMPR)=103.563 E(VDW )=1723.539 E(ELEC)=-32377.316 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=90.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25088.101 grad(E)=3.308 E(BOND)=780.074 E(ANGL)=435.475 | | E(DIHE)=4150.695 E(IMPR)=105.804 E(VDW )=1722.791 E(ELEC)=-32378.557 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=90.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25100.793 grad(E)=4.258 E(BOND)=777.191 E(ANGL)=430.520 | | E(DIHE)=4150.267 E(IMPR)=107.345 E(VDW )=1720.554 E(ELEC)=-32381.668 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=89.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25105.493 grad(E)=2.563 E(BOND)=776.953 E(ANGL)=431.382 | | E(DIHE)=4150.374 E(IMPR)=99.940 E(VDW )=1721.267 E(ELEC)=-32380.603 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=90.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25121.478 grad(E)=1.938 E(BOND)=772.640 E(ANGL)=427.040 | | E(DIHE)=4150.068 E(IMPR)=97.933 E(VDW )=1719.445 E(ELEC)=-32383.466 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=89.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25127.749 grad(E)=2.939 E(BOND)=771.142 E(ANGL)=424.161 | | E(DIHE)=4149.822 E(IMPR)=101.693 E(VDW )=1717.536 E(ELEC)=-32386.703 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=89.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25148.104 grad(E)=2.998 E(BOND)=770.088 E(ANGL)=418.091 | | E(DIHE)=4149.533 E(IMPR)=101.562 E(VDW )=1713.346 E(ELEC)=-32394.366 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=88.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25148.253 grad(E)=2.752 E(BOND)=769.796 E(ANGL)=418.310 | | E(DIHE)=4149.544 E(IMPR)=100.505 E(VDW )=1713.645 E(ELEC)=-32393.765 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=88.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25163.519 grad(E)=2.814 E(BOND)=768.872 E(ANGL)=413.592 | | E(DIHE)=4150.638 E(IMPR)=101.113 E(VDW )=1710.451 E(ELEC)=-32400.942 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=87.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25163.876 grad(E)=2.417 E(BOND)=768.546 E(ANGL)=413.898 | | E(DIHE)=4150.480 E(IMPR)=99.518 E(VDW )=1710.830 E(ELEC)=-32400.004 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=87.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25181.014 grad(E)=1.750 E(BOND)=767.730 E(ANGL)=410.336 | | E(DIHE)=4150.693 E(IMPR)=96.590 E(VDW )=1708.743 E(ELEC)=-32407.369 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=87.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-25184.730 grad(E)=2.461 E(BOND)=769.982 E(ANGL)=409.329 | | E(DIHE)=4150.938 E(IMPR)=98.360 E(VDW )=1707.466 E(ELEC)=-32412.724 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=87.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25203.459 grad(E)=3.286 E(BOND)=771.349 E(ANGL)=406.370 | | E(DIHE)=4150.796 E(IMPR)=102.668 E(VDW )=1703.747 E(ELEC)=-32429.486 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=86.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25203.655 grad(E)=2.974 E(BOND)=770.808 E(ANGL)=406.292 | | E(DIHE)=4150.800 E(IMPR)=101.211 E(VDW )=1704.033 E(ELEC)=-32427.942 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=86.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25216.987 grad(E)=3.113 E(BOND)=774.594 E(ANGL)=407.067 | | E(DIHE)=4150.885 E(IMPR)=101.866 E(VDW )=1701.153 E(ELEC)=-32443.391 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=85.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25218.264 grad(E)=2.305 E(BOND)=772.884 E(ANGL)=406.322 | | E(DIHE)=4150.848 E(IMPR)=98.983 E(VDW )=1701.699 E(ELEC)=-32439.875 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=85.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25230.280 grad(E)=1.610 E(BOND)=772.439 E(ANGL)=404.378 | | E(DIHE)=4150.888 E(IMPR)=97.279 E(VDW )=1700.571 E(ELEC)=-32446.477 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=85.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25232.169 grad(E)=2.165 E(BOND)=773.674 E(ANGL)=403.901 | | E(DIHE)=4150.938 E(IMPR)=99.008 E(VDW )=1700.059 E(ELEC)=-32450.318 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=85.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25240.380 grad(E)=2.315 E(BOND)=776.539 E(ANGL)=401.732 | | E(DIHE)=4151.078 E(IMPR)=99.577 E(VDW )=1698.863 E(ELEC)=-32458.525 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=85.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25241.385 grad(E)=1.655 E(BOND)=775.123 E(ANGL)=401.872 | | E(DIHE)=4151.030 E(IMPR)=97.606 E(VDW )=1699.095 E(ELEC)=-32456.493 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=85.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25249.252 grad(E)=1.253 E(BOND)=773.869 E(ANGL)=400.600 | | E(DIHE)=4150.908 E(IMPR)=96.164 E(VDW )=1698.179 E(ELEC)=-32459.122 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=85.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-25251.365 grad(E)=1.842 E(BOND)=773.960 E(ANGL)=400.254 | | E(DIHE)=4150.844 E(IMPR)=97.394 E(VDW )=1697.522 E(ELEC)=-32461.352 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=85.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25262.230 grad(E)=1.917 E(BOND)=771.458 E(ANGL)=400.656 | | E(DIHE)=4150.287 E(IMPR)=96.623 E(VDW )=1696.360 E(ELEC)=-32467.552 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=85.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25262.316 grad(E)=2.096 E(BOND)=771.443 E(ANGL)=400.859 | | E(DIHE)=4150.238 E(IMPR)=97.081 E(VDW )=1696.279 E(ELEC)=-32468.154 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=85.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25269.743 grad(E)=2.375 E(BOND)=769.472 E(ANGL)=402.874 | | E(DIHE)=4149.537 E(IMPR)=98.075 E(VDW )=1696.027 E(ELEC)=-32475.719 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=85.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-25270.601 grad(E)=1.722 E(BOND)=769.466 E(ANGL)=402.085 | | E(DIHE)=4149.696 E(IMPR)=96.060 E(VDW )=1696.017 E(ELEC)=-32473.880 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=85.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25278.112 grad(E)=1.141 E(BOND)=767.362 E(ANGL)=401.556 | | E(DIHE)=4149.686 E(IMPR)=94.675 E(VDW )=1696.214 E(ELEC)=-32477.540 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=85.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25279.116 grad(E)=1.484 E(BOND)=767.237 E(ANGL)=401.755 | | E(DIHE)=4149.700 E(IMPR)=95.268 E(VDW )=1696.404 E(ELEC)=-32479.448 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=85.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25283.916 grad(E)=1.970 E(BOND)=765.929 E(ANGL)=400.030 | | E(DIHE)=4150.031 E(IMPR)=96.162 E(VDW )=1697.537 E(ELEC)=-32483.525 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=85.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-25284.215 grad(E)=1.559 E(BOND)=765.967 E(ANGL)=400.212 | | E(DIHE)=4149.962 E(IMPR)=95.168 E(VDW )=1697.292 E(ELEC)=-32482.732 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=85.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25290.138 grad(E)=1.389 E(BOND)=765.203 E(ANGL)=398.217 | | E(DIHE)=4150.464 E(IMPR)=94.505 E(VDW )=1698.336 E(ELEC)=-32486.877 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=85.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25290.297 grad(E)=1.630 E(BOND)=765.272 E(ANGL)=397.975 | | E(DIHE)=4150.569 E(IMPR)=94.952 E(VDW )=1698.561 E(ELEC)=-32487.675 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=85.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25296.983 grad(E)=1.625 E(BOND)=765.383 E(ANGL)=396.517 | | E(DIHE)=4151.085 E(IMPR)=94.170 E(VDW )=1700.244 E(ELEC)=-32494.592 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=85.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-25297.049 grad(E)=1.794 E(BOND)=765.523 E(ANGL)=396.445 | | E(DIHE)=4151.145 E(IMPR)=94.508 E(VDW )=1700.448 E(ELEC)=-32495.350 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=85.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25304.698 grad(E)=1.223 E(BOND)=767.128 E(ANGL)=396.056 | | E(DIHE)=4151.265 E(IMPR)=92.870 E(VDW )=1702.630 E(ELEC)=-32505.068 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=85.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-25304.834 grad(E)=1.383 E(BOND)=767.622 E(ANGL)=396.163 | | E(DIHE)=4151.291 E(IMPR)=93.170 E(VDW )=1702.998 E(ELEC)=-32506.547 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=85.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25311.329 grad(E)=1.011 E(BOND)=768.299 E(ANGL)=395.291 | | E(DIHE)=4151.068 E(IMPR)=92.379 E(VDW )=1704.914 E(ELEC)=-32513.807 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=85.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25312.606 grad(E)=1.413 E(BOND)=769.867 E(ANGL)=395.323 | | E(DIHE)=4150.950 E(IMPR)=93.042 E(VDW )=1706.332 E(ELEC)=-32518.736 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=86.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-25315.128 grad(E)=2.737 E(BOND)=772.466 E(ANGL)=393.873 | | E(DIHE)=4150.980 E(IMPR)=96.425 E(VDW )=1710.445 E(ELEC)=-32530.361 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=86.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25317.244 grad(E)=1.531 E(BOND)=770.877 E(ANGL)=394.103 | | E(DIHE)=4150.946 E(IMPR)=92.955 E(VDW )=1708.716 E(ELEC)=-32525.686 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=86.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25322.208 grad(E)=1.263 E(BOND)=771.817 E(ANGL)=392.689 | | E(DIHE)=4150.760 E(IMPR)=92.595 E(VDW )=1711.220 E(ELEC)=-32532.431 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=86.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25322.233 grad(E)=1.354 E(BOND)=771.974 E(ANGL)=392.632 | | E(DIHE)=4150.749 E(IMPR)=92.765 E(VDW )=1711.418 E(ELEC)=-32532.940 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=86.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25326.533 grad(E)=1.185 E(BOND)=772.749 E(ANGL)=391.947 | | E(DIHE)=4150.248 E(IMPR)=92.292 E(VDW )=1713.581 E(ELEC)=-32538.577 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=86.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25326.579 grad(E)=1.311 E(BOND)=772.932 E(ANGL)=391.925 | | E(DIHE)=4150.195 E(IMPR)=92.513 E(VDW )=1713.837 E(ELEC)=-32539.217 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=86.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25330.613 grad(E)=1.251 E(BOND)=773.532 E(ANGL)=392.020 | | E(DIHE)=4149.788 E(IMPR)=92.164 E(VDW )=1715.983 E(ELEC)=-32545.203 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=86.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25330.613 grad(E)=1.238 E(BOND)=773.517 E(ANGL)=392.013 | | E(DIHE)=4149.792 E(IMPR)=92.142 E(VDW )=1715.960 E(ELEC)=-32545.141 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=86.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25334.921 grad(E)=1.088 E(BOND)=773.056 E(ANGL)=392.105 | | E(DIHE)=4149.493 E(IMPR)=91.899 E(VDW )=1717.624 E(ELEC)=-32550.032 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=86.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25335.095 grad(E)=1.321 E(BOND)=773.154 E(ANGL)=392.265 | | E(DIHE)=4149.429 E(IMPR)=92.327 E(VDW )=1718.056 E(ELEC)=-32551.229 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=86.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25338.823 grad(E)=1.494 E(BOND)=771.845 E(ANGL)=392.306 | | E(DIHE)=4149.226 E(IMPR)=92.611 E(VDW )=1720.113 E(ELEC)=-32555.675 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=86.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25338.931 grad(E)=1.265 E(BOND)=771.911 E(ANGL)=392.222 | | E(DIHE)=4149.252 E(IMPR)=92.154 E(VDW )=1719.801 E(ELEC)=-32555.037 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=86.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25343.241 grad(E)=0.841 E(BOND)=770.047 E(ANGL)=391.757 | | E(DIHE)=4149.043 E(IMPR)=91.381 E(VDW )=1721.405 E(ELEC)=-32557.530 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=85.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-25343.469 grad(E)=1.020 E(BOND)=769.809 E(ANGL)=391.806 | | E(DIHE)=4148.996 E(IMPR)=91.632 E(VDW )=1721.899 E(ELEC)=-32558.245 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=85.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-25346.819 grad(E)=0.886 E(BOND)=768.626 E(ANGL)=391.288 | | E(DIHE)=4149.035 E(IMPR)=91.789 E(VDW )=1723.229 E(ELEC)=-32561.254 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=85.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-25346.881 grad(E)=1.012 E(BOND)=768.573 E(ANGL)=391.287 | | E(DIHE)=4149.046 E(IMPR)=92.035 E(VDW )=1723.449 E(ELEC)=-32561.724 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=85.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-25349.135 grad(E)=1.365 E(BOND)=768.777 E(ANGL)=391.555 | | E(DIHE)=4149.061 E(IMPR)=92.244 E(VDW )=1724.996 E(ELEC)=-32566.020 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=85.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25349.407 grad(E)=0.997 E(BOND)=768.556 E(ANGL)=391.383 | | E(DIHE)=4149.053 E(IMPR)=91.667 E(VDW )=1724.598 E(ELEC)=-32564.960 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=85.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25352.286 grad(E)=0.921 E(BOND)=768.954 E(ANGL)=391.417 | | E(DIHE)=4149.030 E(IMPR)=91.483 E(VDW )=1725.755 E(ELEC)=-32569.025 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=85.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25352.375 grad(E)=1.094 E(BOND)=769.167 E(ANGL)=391.506 | | E(DIHE)=4149.031 E(IMPR)=91.718 E(VDW )=1726.010 E(ELEC)=-32569.875 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=85.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25354.729 grad(E)=1.390 E(BOND)=769.863 E(ANGL)=391.151 | | E(DIHE)=4149.250 E(IMPR)=91.919 E(VDW )=1727.676 E(ELEC)=-32574.451 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=85.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25354.834 grad(E)=1.137 E(BOND)=769.663 E(ANGL)=391.148 | | E(DIHE)=4149.210 E(IMPR)=91.539 E(VDW )=1727.379 E(ELEC)=-32573.669 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=85.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25357.833 grad(E)=0.749 E(BOND)=770.017 E(ANGL)=390.363 | | E(DIHE)=4149.562 E(IMPR)=90.802 E(VDW )=1728.670 E(ELEC)=-32576.991 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=85.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25357.985 grad(E)=0.904 E(BOND)=770.302 E(ANGL)=390.258 | | E(DIHE)=4149.668 E(IMPR)=90.945 E(VDW )=1729.053 E(ELEC)=-32577.925 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=85.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25360.591 grad(E)=0.663 E(BOND)=770.419 E(ANGL)=389.601 | | E(DIHE)=4149.720 E(IMPR)=90.789 E(VDW )=1730.177 E(ELEC)=-32580.899 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=85.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25360.860 grad(E)=0.868 E(BOND)=770.736 E(ANGL)=389.465 | | E(DIHE)=4149.752 E(IMPR)=91.132 E(VDW )=1730.698 E(ELEC)=-32582.210 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=84.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25363.073 grad(E)=1.205 E(BOND)=771.489 E(ANGL)=389.280 | | E(DIHE)=4149.613 E(IMPR)=91.742 E(VDW )=1732.247 E(ELEC)=-32586.717 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=84.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25363.135 grad(E)=1.028 E(BOND)=771.302 E(ANGL)=389.254 | | E(DIHE)=4149.630 E(IMPR)=91.432 E(VDW )=1732.019 E(ELEC)=-32586.080 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=84.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25365.481 grad(E)=0.926 E(BOND)=772.043 E(ANGL)=389.156 | | E(DIHE)=4149.570 E(IMPR)=91.320 E(VDW )=1733.418 E(ELEC)=-32590.060 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=84.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25365.483 grad(E)=0.955 E(BOND)=772.082 E(ANGL)=389.162 | | E(DIHE)=4149.568 E(IMPR)=91.362 E(VDW )=1733.465 E(ELEC)=-32590.188 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=84.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25367.599 grad(E)=0.944 E(BOND)=772.258 E(ANGL)=388.644 | | E(DIHE)=4149.617 E(IMPR)=91.411 E(VDW )=1734.971 E(ELEC)=-32593.459 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=84.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25367.603 grad(E)=0.986 E(BOND)=772.285 E(ANGL)=388.633 | | E(DIHE)=4149.620 E(IMPR)=91.471 E(VDW )=1735.042 E(ELEC)=-32593.610 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=84.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-25369.702 grad(E)=0.835 E(BOND)=772.164 E(ANGL)=387.824 | | E(DIHE)=4149.682 E(IMPR)=91.394 E(VDW )=1736.755 E(ELEC)=-32596.476 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=84.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25369.702 grad(E)=0.827 E(BOND)=772.161 E(ANGL)=387.829 | | E(DIHE)=4149.681 E(IMPR)=91.382 E(VDW )=1736.738 E(ELEC)=-32596.449 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=84.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25371.731 grad(E)=0.661 E(BOND)=771.446 E(ANGL)=387.296 | | E(DIHE)=4149.762 E(IMPR)=90.973 E(VDW )=1737.977 E(ELEC)=-32598.088 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=84.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25372.062 grad(E)=0.934 E(BOND)=771.255 E(ANGL)=387.131 | | E(DIHE)=4149.821 E(IMPR)=91.162 E(VDW )=1738.747 E(ELEC)=-32599.068 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=84.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-25373.472 grad(E)=1.248 E(BOND)=770.750 E(ANGL)=387.212 | | E(DIHE)=4150.000 E(IMPR)=91.117 E(VDW )=1740.975 E(ELEC)=-32602.407 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=84.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-25373.745 grad(E)=0.849 E(BOND)=770.779 E(ANGL)=387.113 | | E(DIHE)=4149.945 E(IMPR)=90.669 E(VDW )=1740.320 E(ELEC)=-32601.449 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=84.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25375.549 grad(E)=0.563 E(BOND)=770.460 E(ANGL)=387.139 | | E(DIHE)=4149.936 E(IMPR)=90.324 E(VDW )=1741.632 E(ELEC)=-32603.956 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=84.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25375.726 grad(E)=0.716 E(BOND)=770.486 E(ANGL)=387.258 | | E(DIHE)=4149.938 E(IMPR)=90.463 E(VDW )=1742.206 E(ELEC)=-32605.023 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=84.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-25377.447 grad(E)=0.615 E(BOND)=770.313 E(ANGL)=387.260 | | E(DIHE)=4150.100 E(IMPR)=90.173 E(VDW )=1743.374 E(ELEC)=-32607.652 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=84.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25377.534 grad(E)=0.761 E(BOND)=770.372 E(ANGL)=387.326 | | E(DIHE)=4150.150 E(IMPR)=90.294 E(VDW )=1743.711 E(ELEC)=-32608.387 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=84.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25379.141 grad(E)=0.928 E(BOND)=770.271 E(ANGL)=387.111 | | E(DIHE)=4150.101 E(IMPR)=90.873 E(VDW )=1745.357 E(ELEC)=-32611.759 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=84.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25379.161 grad(E)=0.832 E(BOND)=770.244 E(ANGL)=387.106 | | E(DIHE)=4150.105 E(IMPR)=90.706 E(VDW )=1745.189 E(ELEC)=-32611.422 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=84.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25381.013 grad(E)=0.683 E(BOND)=770.286 E(ANGL)=386.847 | | E(DIHE)=4149.889 E(IMPR)=90.677 E(VDW )=1746.676 E(ELEC)=-32614.180 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=84.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25381.049 grad(E)=0.782 E(BOND)=770.355 E(ANGL)=386.849 | | E(DIHE)=4149.857 E(IMPR)=90.814 E(VDW )=1746.923 E(ELEC)=-32614.623 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=84.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-25382.484 grad(E)=1.022 E(BOND)=770.705 E(ANGL)=387.073 | | E(DIHE)=4149.769 E(IMPR)=90.812 E(VDW )=1748.576 E(ELEC)=-32618.202 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=84.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25382.511 grad(E)=0.894 E(BOND)=770.624 E(ANGL)=387.022 | | E(DIHE)=4149.778 E(IMPR)=90.685 E(VDW )=1748.372 E(ELEC)=-32617.771 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=84.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25384.120 grad(E)=0.639 E(BOND)=771.275 E(ANGL)=387.324 | | E(DIHE)=4149.764 E(IMPR)=90.488 E(VDW )=1749.792 E(ELEC)=-32621.639 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=84.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25384.137 grad(E)=0.703 E(BOND)=771.384 E(ANGL)=387.382 | | E(DIHE)=4149.763 E(IMPR)=90.561 E(VDW )=1749.955 E(ELEC)=-32622.070 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=84.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25385.584 grad(E)=0.520 E(BOND)=771.717 E(ANGL)=387.342 | | E(DIHE)=4149.702 E(IMPR)=90.425 E(VDW )=1751.079 E(ELEC)=-32624.745 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=84.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25385.936 grad(E)=0.746 E(BOND)=772.230 E(ANGL)=387.455 | | E(DIHE)=4149.664 E(IMPR)=90.655 E(VDW )=1751.992 E(ELEC)=-32626.863 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=84.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25386.917 grad(E)=1.173 E(BOND)=772.785 E(ANGL)=387.653 | | E(DIHE)=4149.539 E(IMPR)=90.839 E(VDW )=1754.160 E(ELEC)=-32630.718 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=84.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-25387.173 grad(E)=0.771 E(BOND)=772.510 E(ANGL)=387.530 | | E(DIHE)=4149.575 E(IMPR)=90.400 E(VDW )=1753.471 E(ELEC)=-32629.514 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=84.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25388.658 grad(E)=0.594 E(BOND)=772.402 E(ANGL)=387.267 | | E(DIHE)=4149.380 E(IMPR)=90.411 E(VDW )=1755.001 E(ELEC)=-32631.867 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=84.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25388.720 grad(E)=0.717 E(BOND)=772.454 E(ANGL)=387.254 | | E(DIHE)=4149.335 E(IMPR)=90.570 E(VDW )=1755.393 E(ELEC)=-32632.456 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=84.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25390.250 grad(E)=0.674 E(BOND)=772.229 E(ANGL)=386.852 | | E(DIHE)=4149.348 E(IMPR)=90.685 E(VDW )=1757.071 E(ELEC)=-32635.192 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=84.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25390.283 grad(E)=0.778 E(BOND)=772.244 E(ANGL)=386.818 | | E(DIHE)=4149.352 E(IMPR)=90.832 E(VDW )=1757.359 E(ELEC)=-32635.651 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=84.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25391.606 grad(E)=0.836 E(BOND)=772.258 E(ANGL)=386.810 | | E(DIHE)=4149.404 E(IMPR)=90.905 E(VDW )=1759.177 E(ELEC)=-32639.006 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=84.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25391.638 grad(E)=0.718 E(BOND)=772.212 E(ANGL)=386.781 | | E(DIHE)=4149.396 E(IMPR)=90.772 E(VDW )=1758.931 E(ELEC)=-32638.562 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=84.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25392.833 grad(E)=0.714 E(BOND)=772.031 E(ANGL)=386.997 | | E(DIHE)=4149.241 E(IMPR)=90.856 E(VDW )=1760.256 E(ELEC)=-32641.054 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=84.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25392.834 grad(E)=0.740 E(BOND)=772.033 E(ANGL)=387.010 | | E(DIHE)=4149.236 E(IMPR)=90.885 E(VDW )=1760.304 E(ELEC)=-32641.143 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=84.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25393.906 grad(E)=0.711 E(BOND)=771.755 E(ANGL)=387.195 | | E(DIHE)=4149.113 E(IMPR)=90.899 E(VDW )=1761.775 E(ELEC)=-32643.473 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=84.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25393.918 grad(E)=0.641 E(BOND)=771.758 E(ANGL)=387.164 | | E(DIHE)=4149.123 E(IMPR)=90.827 E(VDW )=1761.635 E(ELEC)=-32643.254 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=84.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25395.067 grad(E)=0.443 E(BOND)=771.397 E(ANGL)=386.890 | | E(DIHE)=4149.192 E(IMPR)=90.501 E(VDW )=1762.675 E(ELEC)=-32644.601 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=84.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25395.303 grad(E)=0.606 E(BOND)=771.307 E(ANGL)=386.805 | | E(DIHE)=4149.249 E(IMPR)=90.537 E(VDW )=1763.421 E(ELEC)=-32645.544 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=84.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-25396.727 grad(E)=0.604 E(BOND)=771.353 E(ANGL)=386.325 | | E(DIHE)=4149.399 E(IMPR)=90.514 E(VDW )=1764.963 E(ELEC)=-32648.311 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=84.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25396.759 grad(E)=0.701 E(BOND)=771.425 E(ANGL)=386.283 | | E(DIHE)=4149.427 E(IMPR)=90.604 E(VDW )=1765.237 E(ELEC)=-32648.792 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=84.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25397.776 grad(E)=0.883 E(BOND)=772.388 E(ANGL)=386.228 | | E(DIHE)=4149.572 E(IMPR)=90.681 E(VDW )=1767.099 E(ELEC)=-32652.765 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=84.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-25397.878 grad(E)=0.659 E(BOND)=772.102 E(ANGL)=386.199 | | E(DIHE)=4149.537 E(IMPR)=90.442 E(VDW )=1766.661 E(ELEC)=-32651.846 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=84.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25399.117 grad(E)=0.538 E(BOND)=772.766 E(ANGL)=386.206 | | E(DIHE)=4149.591 E(IMPR)=90.243 E(VDW )=1767.974 E(ELEC)=-32654.846 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=84.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25399.202 grad(E)=0.686 E(BOND)=773.086 E(ANGL)=386.272 | | E(DIHE)=4149.612 E(IMPR)=90.329 E(VDW )=1768.429 E(ELEC)=-32655.864 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=84.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25399.985 grad(E)=0.992 E(BOND)=773.614 E(ANGL)=386.136 | | E(DIHE)=4149.661 E(IMPR)=90.535 E(VDW )=1770.332 E(ELEC)=-32659.360 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=84.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25400.142 grad(E)=0.675 E(BOND)=773.402 E(ANGL)=386.130 | | E(DIHE)=4149.645 E(IMPR)=90.208 E(VDW )=1769.773 E(ELEC)=-32658.347 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=84.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25401.311 grad(E)=0.467 E(BOND)=773.359 E(ANGL)=385.719 | | E(DIHE)=4149.624 E(IMPR)=90.098 E(VDW )=1770.982 E(ELEC)=-32660.358 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=84.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-25401.408 grad(E)=0.591 E(BOND)=773.449 E(ANGL)=385.631 | | E(DIHE)=4149.619 E(IMPR)=90.200 E(VDW )=1771.455 E(ELEC)=-32661.126 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=84.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-25402.336 grad(E)=0.747 E(BOND)=773.591 E(ANGL)=385.293 | | E(DIHE)=4149.586 E(IMPR)=90.498 E(VDW )=1772.702 E(ELEC)=-32663.317 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=84.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-25402.338 grad(E)=0.717 E(BOND)=773.578 E(ANGL)=385.302 | | E(DIHE)=4149.587 E(IMPR)=90.461 E(VDW )=1772.652 E(ELEC)=-32663.230 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=84.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25403.417 grad(E)=0.523 E(BOND)=773.935 E(ANGL)=385.148 | | E(DIHE)=4149.627 E(IMPR)=90.449 E(VDW )=1773.786 E(ELEC)=-32665.567 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=84.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25403.446 grad(E)=0.608 E(BOND)=774.044 E(ANGL)=385.146 | | E(DIHE)=4149.636 E(IMPR)=90.544 E(VDW )=1774.007 E(ELEC)=-32666.013 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=84.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25404.548 grad(E)=0.459 E(BOND)=774.175 E(ANGL)=385.123 | | E(DIHE)=4149.705 E(IMPR)=90.297 E(VDW )=1775.040 E(ELEC)=-32668.165 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=84.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25404.740 grad(E)=0.643 E(BOND)=774.389 E(ANGL)=385.201 | | E(DIHE)=4149.754 E(IMPR)=90.386 E(VDW )=1775.702 E(ELEC)=-32669.509 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=84.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-25405.675 grad(E)=0.798 E(BOND)=774.378 E(ANGL)=385.218 | | E(DIHE)=4149.937 E(IMPR)=90.211 E(VDW )=1777.445 E(ELEC)=-32672.518 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=85.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-25405.754 grad(E)=0.609 E(BOND)=774.323 E(ANGL)=385.178 | | E(DIHE)=4149.896 E(IMPR)=90.076 E(VDW )=1777.060 E(ELEC)=-32671.866 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=85.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25406.807 grad(E)=0.488 E(BOND)=773.892 E(ANGL)=384.920 | | E(DIHE)=4149.914 E(IMPR)=89.975 E(VDW )=1778.253 E(ELEC)=-32673.408 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=85.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25406.834 grad(E)=0.569 E(BOND)=773.856 E(ANGL)=384.901 | | E(DIHE)=4149.919 E(IMPR)=90.042 E(VDW )=1778.484 E(ELEC)=-32673.700 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=85.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-25407.632 grad(E)=0.756 E(BOND)=773.539 E(ANGL)=384.778 | | E(DIHE)=4150.145 E(IMPR)=90.277 E(VDW )=1779.610 E(ELEC)=-32675.551 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=85.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25407.651 grad(E)=0.650 E(BOND)=773.557 E(ANGL)=384.779 | | E(DIHE)=4150.113 E(IMPR)=90.166 E(VDW )=1779.457 E(ELEC)=-32675.303 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=85.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25408.469 grad(E)=0.580 E(BOND)=773.484 E(ANGL)=384.813 | | E(DIHE)=4150.291 E(IMPR)=90.181 E(VDW )=1780.430 E(ELEC)=-32677.198 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=85.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25408.469 grad(E)=0.581 E(BOND)=773.484 E(ANGL)=384.813 | | E(DIHE)=4150.291 E(IMPR)=90.182 E(VDW )=1780.430 E(ELEC)=-32677.200 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=85.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25409.383 grad(E)=0.405 E(BOND)=773.525 E(ANGL)=384.928 | | E(DIHE)=4150.178 E(IMPR)=90.075 E(VDW )=1781.219 E(ELEC)=-32678.889 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=85.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-25409.554 grad(E)=0.553 E(BOND)=773.675 E(ANGL)=385.083 | | E(DIHE)=4150.110 E(IMPR)=90.202 E(VDW )=1781.749 E(ELEC)=-32679.996 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=85.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-25410.410 grad(E)=0.745 E(BOND)=773.866 E(ANGL)=385.338 | | E(DIHE)=4150.000 E(IMPR)=90.443 E(VDW )=1782.843 E(ELEC)=-32682.500 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=85.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25410.425 grad(E)=0.656 E(BOND)=773.820 E(ANGL)=385.294 | | E(DIHE)=4150.012 E(IMPR)=90.347 E(VDW )=1782.716 E(ELEC)=-32682.215 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=85.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25411.337 grad(E)=0.516 E(BOND)=774.057 E(ANGL)=385.403 | | E(DIHE)=4150.042 E(IMPR)=90.226 E(VDW )=1783.693 E(ELEC)=-32684.279 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=85.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25411.339 grad(E)=0.540 E(BOND)=774.079 E(ANGL)=385.415 | | E(DIHE)=4150.043 E(IMPR)=90.245 E(VDW )=1783.743 E(ELEC)=-32684.381 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=85.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25412.194 grad(E)=0.406 E(BOND)=774.227 E(ANGL)=385.259 | | E(DIHE)=4150.002 E(IMPR)=90.150 E(VDW )=1784.462 E(ELEC)=-32685.780 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=85.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-25412.336 grad(E)=0.565 E(BOND)=774.422 E(ANGL)=385.232 | | E(DIHE)=4149.980 E(IMPR)=90.274 E(VDW )=1784.906 E(ELEC)=-32686.626 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=85.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-25413.001 grad(E)=0.757 E(BOND)=774.996 E(ANGL)=385.348 | | E(DIHE)=4149.870 E(IMPR)=90.428 E(VDW )=1786.153 E(ELEC)=-32689.296 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=85.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-25413.084 grad(E)=0.550 E(BOND)=774.805 E(ANGL)=385.288 | | E(DIHE)=4149.896 E(IMPR)=90.229 E(VDW )=1785.837 E(ELEC)=-32688.631 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=85.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25413.929 grad(E)=0.464 E(BOND)=775.143 E(ANGL)=385.483 | | E(DIHE)=4149.923 E(IMPR)=90.200 E(VDW )=1786.738 E(ELEC)=-32690.871 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=85.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-25413.961 grad(E)=0.557 E(BOND)=775.264 E(ANGL)=385.557 | | E(DIHE)=4149.931 E(IMPR)=90.281 E(VDW )=1786.951 E(ELEC)=-32691.391 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=85.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-25414.530 grad(E)=0.812 E(BOND)=775.603 E(ANGL)=385.812 | | E(DIHE)=4149.976 E(IMPR)=90.615 E(VDW )=1788.144 E(ELEC)=-32693.987 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=84.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-25414.610 grad(E)=0.584 E(BOND)=775.474 E(ANGL)=385.720 | | E(DIHE)=4149.964 E(IMPR)=90.376 E(VDW )=1787.830 E(ELEC)=-32693.314 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=84.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25415.382 grad(E)=0.420 E(BOND)=775.505 E(ANGL)=385.710 | | E(DIHE)=4150.019 E(IMPR)=90.417 E(VDW )=1788.635 E(ELEC)=-32694.919 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=84.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25415.411 grad(E)=0.501 E(BOND)=775.551 E(ANGL)=385.730 | | E(DIHE)=4150.034 E(IMPR)=90.512 E(VDW )=1788.827 E(ELEC)=-32695.294 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=84.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25416.204 grad(E)=0.375 E(BOND)=775.216 E(ANGL)=385.504 | | E(DIHE)=4150.118 E(IMPR)=90.329 E(VDW )=1789.579 E(ELEC)=-32696.217 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=84.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25416.315 grad(E)=0.509 E(BOND)=775.127 E(ANGL)=385.443 | | E(DIHE)=4150.167 E(IMPR)=90.375 E(VDW )=1789.992 E(ELEC)=-32696.713 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=84.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-25416.933 grad(E)=0.730 E(BOND)=774.678 E(ANGL)=385.299 | | E(DIHE)=4150.113 E(IMPR)=90.637 E(VDW )=1791.111 E(ELEC)=-32698.115 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=84.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-25417.002 grad(E)=0.541 E(BOND)=774.742 E(ANGL)=385.305 | | E(DIHE)=4150.125 E(IMPR)=90.438 E(VDW )=1790.838 E(ELEC)=-32697.779 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=84.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25417.745 grad(E)=0.467 E(BOND)=774.521 E(ANGL)=385.295 | | E(DIHE)=4150.139 E(IMPR)=90.447 E(VDW )=1791.699 E(ELEC)=-32699.172 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=84.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25417.750 grad(E)=0.507 E(BOND)=774.516 E(ANGL)=385.304 | | E(DIHE)=4150.141 E(IMPR)=90.481 E(VDW )=1791.777 E(ELEC)=-32699.296 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=84.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25418.396 grad(E)=0.561 E(BOND)=774.520 E(ANGL)=385.267 | | E(DIHE)=4150.273 E(IMPR)=90.493 E(VDW )=1792.502 E(ELEC)=-32700.778 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=84.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-25418.397 grad(E)=0.551 E(BOND)=774.518 E(ANGL)=385.266 | | E(DIHE)=4150.271 E(IMPR)=90.485 E(VDW )=1792.489 E(ELEC)=-32700.752 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=84.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25419.098 grad(E)=0.431 E(BOND)=774.678 E(ANGL)=385.148 | | E(DIHE)=4150.376 E(IMPR)=90.280 E(VDW )=1793.123 E(ELEC)=-32702.049 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=84.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-25419.103 grad(E)=0.468 E(BOND)=774.708 E(ANGL)=385.147 | | E(DIHE)=4150.386 E(IMPR)=90.294 E(VDW )=1793.182 E(ELEC)=-32702.168 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=85.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25419.729 grad(E)=0.453 E(BOND)=774.773 E(ANGL)=384.895 | | E(DIHE)=4150.515 E(IMPR)=90.286 E(VDW )=1793.616 E(ELEC)=-32703.158 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=85.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-25419.764 grad(E)=0.570 E(BOND)=774.827 E(ANGL)=384.842 | | E(DIHE)=4150.555 E(IMPR)=90.372 E(VDW )=1793.747 E(ELEC)=-32703.450 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=85.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25420.334 grad(E)=0.550 E(BOND)=775.050 E(ANGL)=384.673 | | E(DIHE)=4150.690 E(IMPR)=90.436 E(VDW )=1794.336 E(ELEC)=-32704.868 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=85.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25420.345 grad(E)=0.479 E(BOND)=775.008 E(ANGL)=384.684 | | E(DIHE)=4150.674 E(IMPR)=90.377 E(VDW )=1794.264 E(ELEC)=-32704.698 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=85.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25420.933 grad(E)=0.335 E(BOND)=775.115 E(ANGL)=384.693 | | E(DIHE)=4150.646 E(IMPR)=90.319 E(VDW )=1794.645 E(ELEC)=-32705.722 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=85.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-25421.070 grad(E)=0.465 E(BOND)=775.282 E(ANGL)=384.754 | | E(DIHE)=4150.629 E(IMPR)=90.434 E(VDW )=1794.945 E(ELEC)=-32706.507 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=85.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-25421.730 grad(E)=0.512 E(BOND)=775.738 E(ANGL)=384.861 | | E(DIHE)=4150.561 E(IMPR)=90.409 E(VDW )=1795.637 E(ELEC)=-32708.387 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=85.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25421.731 grad(E)=0.495 E(BOND)=775.717 E(ANGL)=384.854 | | E(DIHE)=4150.563 E(IMPR)=90.397 E(VDW )=1795.614 E(ELEC)=-32708.325 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=85.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25422.359 grad(E)=0.483 E(BOND)=776.028 E(ANGL)=384.909 | | E(DIHE)=4150.474 E(IMPR)=90.439 E(VDW )=1796.397 E(ELEC)=-32710.080 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=85.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25422.360 grad(E)=0.459 E(BOND)=776.006 E(ANGL)=384.901 | | E(DIHE)=4150.478 E(IMPR)=90.418 E(VDW )=1796.359 E(ELEC)=-32709.997 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=85.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25422.996 grad(E)=0.423 E(BOND)=775.874 E(ANGL)=384.985 | | E(DIHE)=4150.469 E(IMPR)=90.320 E(VDW )=1796.980 E(ELEC)=-32711.098 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=85.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25423.014 grad(E)=0.499 E(BOND)=775.877 E(ANGL)=385.021 | | E(DIHE)=4150.469 E(IMPR)=90.355 E(VDW )=1797.106 E(ELEC)=-32711.317 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=85.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25423.365 grad(E)=0.733 E(BOND)=775.609 E(ANGL)=385.285 | | E(DIHE)=4150.415 E(IMPR)=90.450 E(VDW )=1797.889 E(ELEC)=-32712.511 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=85.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-25423.461 grad(E)=0.476 E(BOND)=775.662 E(ANGL)=385.181 | | E(DIHE)=4150.431 E(IMPR)=90.271 E(VDW )=1797.638 E(ELEC)=-32712.134 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25424.033 grad(E)=0.319 E(BOND)=775.456 E(ANGL)=385.314 | | E(DIHE)=4150.360 E(IMPR)=90.229 E(VDW )=1798.074 E(ELEC)=-32712.984 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=85.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-25424.144 grad(E)=0.427 E(BOND)=775.401 E(ANGL)=385.457 | | E(DIHE)=4150.314 E(IMPR)=90.320 E(VDW )=1798.374 E(ELEC)=-32713.555 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=85.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-25424.708 grad(E)=0.493 E(BOND)=775.425 E(ANGL)=385.586 | | E(DIHE)=4150.251 E(IMPR)=90.339 E(VDW )=1798.934 E(ELEC)=-32714.802 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=85.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-25424.708 grad(E)=0.507 E(BOND)=775.429 E(ANGL)=385.592 | | E(DIHE)=4150.249 E(IMPR)=90.349 E(VDW )=1798.950 E(ELEC)=-32714.838 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=85.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.250 grad(E)=0.452 E(BOND)=775.557 E(ANGL)=385.536 | | E(DIHE)=4150.278 E(IMPR)=90.273 E(VDW )=1799.466 E(ELEC)=-32715.947 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=85.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25425.251 grad(E)=0.434 E(BOND)=775.547 E(ANGL)=385.536 | | E(DIHE)=4150.276 E(IMPR)=90.264 E(VDW )=1799.446 E(ELEC)=-32715.905 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=85.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.766 grad(E)=0.343 E(BOND)=775.400 E(ANGL)=385.219 | | E(DIHE)=4150.310 E(IMPR)=90.268 E(VDW )=1799.830 E(ELEC)=-32716.416 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=85.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-25425.816 grad(E)=0.452 E(BOND)=775.380 E(ANGL)=385.112 | | E(DIHE)=4150.325 E(IMPR)=90.361 E(VDW )=1799.996 E(ELEC)=-32716.631 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=85.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-25426.294 grad(E)=0.498 E(BOND)=775.216 E(ANGL)=384.921 | | E(DIHE)=4150.186 E(IMPR)=90.602 E(VDW )=1800.473 E(ELEC)=-32717.415 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=85.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25426.306 grad(E)=0.428 E(BOND)=775.221 E(ANGL)=384.936 | | E(DIHE)=4150.204 E(IMPR)=90.524 E(VDW )=1800.408 E(ELEC)=-32717.311 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=85.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25426.836 grad(E)=0.343 E(BOND)=775.240 E(ANGL)=385.051 | | E(DIHE)=4150.213 E(IMPR)=90.317 E(VDW )=1800.764 E(ELEC)=-32718.179 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=85.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-25426.860 grad(E)=0.418 E(BOND)=775.274 E(ANGL)=385.100 | | E(DIHE)=4150.217 E(IMPR)=90.323 E(VDW )=1800.859 E(ELEC)=-32718.407 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=85.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-25427.333 grad(E)=0.546 E(BOND)=775.528 E(ANGL)=385.227 | | E(DIHE)=4150.272 E(IMPR)=90.386 E(VDW )=1801.291 E(ELEC)=-32719.808 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=85.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25427.338 grad(E)=0.491 E(BOND)=775.492 E(ANGL)=385.208 | | E(DIHE)=4150.266 E(IMPR)=90.349 E(VDW )=1801.248 E(ELEC)=-32719.673 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=85.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25427.744 grad(E)=0.467 E(BOND)=775.717 E(ANGL)=385.231 | | E(DIHE)=4150.302 E(IMPR)=90.440 E(VDW )=1801.640 E(ELEC)=-32720.834 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=85.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-25427.754 grad(E)=0.401 E(BOND)=775.676 E(ANGL)=385.221 | | E(DIHE)=4150.297 E(IMPR)=90.387 E(VDW )=1801.588 E(ELEC)=-32720.682 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=85.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.178 grad(E)=0.282 E(BOND)=775.623 E(ANGL)=385.100 | | E(DIHE)=4150.347 E(IMPR)=90.308 E(VDW )=1801.781 E(ELEC)=-32721.098 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=85.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.344 grad(E)=0.395 E(BOND)=775.663 E(ANGL)=385.024 | | E(DIHE)=4150.406 E(IMPR)=90.350 E(VDW )=1802.006 E(ELEC)=-32721.565 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=85.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-25428.778 grad(E)=0.562 E(BOND)=775.768 E(ANGL)=384.765 | | E(DIHE)=4150.494 E(IMPR)=90.452 E(VDW )=1802.367 E(ELEC)=-32722.367 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=85.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-25428.805 grad(E)=0.446 E(BOND)=775.723 E(ANGL)=384.800 | | E(DIHE)=4150.476 E(IMPR)=90.365 E(VDW )=1802.295 E(ELEC)=-32722.211 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=85.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25429.282 grad(E)=0.375 E(BOND)=775.980 E(ANGL)=384.760 | | E(DIHE)=4150.513 E(IMPR)=90.153 E(VDW )=1802.543 E(ELEC)=-32722.929 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=85.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-25429.283 grad(E)=0.388 E(BOND)=775.994 E(ANGL)=384.761 | | E(DIHE)=4150.514 E(IMPR)=90.155 E(VDW )=1802.553 E(ELEC)=-32722.955 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=85.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25429.705 grad(E)=0.389 E(BOND)=776.161 E(ANGL)=384.924 | | E(DIHE)=4150.518 E(IMPR)=90.028 E(VDW )=1802.659 E(ELEC)=-32723.658 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=85.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-25429.717 grad(E)=0.459 E(BOND)=776.210 E(ANGL)=384.966 | | E(DIHE)=4150.519 E(IMPR)=90.044 E(VDW )=1802.681 E(ELEC)=-32723.797 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=85.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25430.138 grad(E)=0.382 E(BOND)=776.291 E(ANGL)=385.221 | | E(DIHE)=4150.431 E(IMPR)=90.000 E(VDW )=1802.788 E(ELEC)=-32724.541 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=85.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25430.138 grad(E)=0.371 E(BOND)=776.286 E(ANGL)=385.212 | | E(DIHE)=4150.433 E(IMPR)=89.994 E(VDW )=1802.785 E(ELEC)=-32724.520 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=85.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.612 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.402 E(NOE)= 8.072 NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 1 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 1 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.559 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.349 E(NOE)= 6.090 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.612 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.402 E(NOE)= 8.072 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 2 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 2 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.559 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.349 E(NOE)= 6.090 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.056 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.785 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.285 E(NOE)= 4.052 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.711 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.211 E(NOE)= 2.233 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.068 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.228 E(NOE)= 2.589 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.612 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.402 E(NOE)= 8.072 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.364 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.234 E(NOE)= 2.735 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 7 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 7 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.559 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.349 E(NOE)= 6.090 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.245 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.056 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 422 ========== set-i-atoms 33 GLU HG2 set-j-atoms 37 GLN HE21 R= 4.844 NOE= 0.00 (- 0.00/+ 4.73) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.601 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.658 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.178 E(NOE)= 1.583 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.618 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.094 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 869 ========== set-i-atoms 73 GLN HB1 73 GLN HB2 set-j-atoms 84 LEU HD11 84 LEU HD12 84 LEU HD13 R= 4.070 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.130 E(NOE)= 0.847 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.205 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.894 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.178 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.329 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.109 E(NOE)= 0.598 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.785 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.285 E(NOE)= 4.052 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.362 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.711 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.211 E(NOE)= 2.233 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.487 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.694 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.184 E(NOE)= 1.693 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.072 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.122 E(NOE)= 0.747 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.068 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.228 E(NOE)= 2.589 ========== spectrum 1 restraint 2028 ========== set-i-atoms 327 ALA HA set-j-atoms 330 GLN HG1 R= 4.931 NOE= 0.00 (- 0.00/+ 4.81) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.246 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 2066 ========== set-i-atoms 332 ARG HG1 332 ARG HG2 set-j-atoms 333 GLU HB1 333 GLU HB2 R= 4.365 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.412 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 2175 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE1 R= 5.485 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.654 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.174 E(NOE)= 1.506 ========== spectrum 1 restraint 2300 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 371 GLN HN R= 5.610 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.618 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 2552 ========== set-i-atoms 310 ARG HA set-j-atoms 338 TRP HE1 R= 5.613 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.252 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.172 E(NOE)= 1.474 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.620 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.198 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 2646 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HD1 R= 4.470 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.160 E(NOE)= 1.279 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.612 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.402 E(NOE)= 8.072 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.338 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 2808 ========== set-i-atoms 373 GLN HA set-j-atoms 373 GLN HE22 R= 5.615 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.654 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.154 E(NOE)= 1.193 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.668 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.168 E(NOE)= 1.416 ========== spectrum 1 restraint 3176 ========== set-i-atoms 24 PRO HG1 set-j-atoms 358 PHE HE1 358 PHE HE2 R= 4.793 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.364 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.234 E(NOE)= 2.735 ========== spectrum 1 restraint 3227 ========== set-i-atoms 317 HIS HE1 set-j-atoms 319 GLU HB2 R= 5.095 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.480 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.140 E(NOE)= 0.974 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.681 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.171 E(NOE)= 1.468 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.069 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 3317 ========== set-i-atoms 85 VAL HB set-j-atoms 324 PRO HG1 R= 4.415 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 3566 ========== set-i-atoms 44 ARG HD1 44 ARG HD2 set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.561 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.773 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.183 E(NOE)= 1.680 ========== spectrum 1 restraint 3912 ========== set-i-atoms 344 ARG HD1 344 ARG HD2 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.600 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.140 E(NOE)= 0.981 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.756 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.166 E(NOE)= 1.372 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 49 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 49 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 49.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.204958E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 264 overall scale = 200.0000 Number of dihedral angle restraints= 264 Number of violations greater than 5.000: 0 RMS deviation= 0.519 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.518997 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 19 N | 19 CA ) 1.406 1.458 -0.052 0.675 250.000 ( 22 CA | 22 CB ) 1.594 1.540 0.054 0.740 250.000 ( 53 CB | 53 CG ) 1.479 1.530 -0.051 0.650 250.000 ( 318 C | 319 N ) 1.275 1.329 -0.054 0.723 250.000 ( 384 CG | 384 CD2 ) 1.471 1.521 -0.050 0.635 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177729E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 113.318 120.002 -6.684 0.680 50.000 ( 11 HN | 11 N | 11 CA ) 113.534 119.237 -5.703 0.495 50.000 ( 11 CB | 11 CG | 11 HG ) 100.453 109.249 -8.795 1.178 50.000 ( 49 CA | 49 CB | 49 CG ) 108.758 114.059 -5.301 2.140 250.000 ( 49 CG | 49 SD | 49 CE ) 95.453 100.899 -5.446 2.258 250.000 ( 53 HN | 53 N | 53 CA ) 112.877 119.237 -6.360 0.616 50.000 ( 52 C | 53 N | 53 HN ) 124.841 119.249 5.592 0.476 50.000 ( 55 CA | 55 CB | 55 HB1 ) 103.709 109.283 -5.574 0.473 50.000 ( 73 N | 73 CA | 73 HA ) 103.019 108.051 -5.031 0.386 50.000 ( 74 CZ | 74 NH2 | 74 HH22) 127.809 119.999 7.810 0.929 50.000 ( 84 N | 84 CA | 84 HA ) 98.569 108.051 -9.482 1.369 50.000 ( 84 CG | 84 CD2 | 84 HD22) 101.330 109.473 -8.143 1.010 50.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.060 120.002 -5.941 0.538 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.963 120.002 -5.039 0.387 50.000 ( 310 CD | 310 NE | 310 HE ) 112.577 118.099 -5.522 0.464 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 114.301 120.002 -5.701 0.495 50.000 ( 311 HN | 311 N | 311 CA ) 113.348 119.237 -5.889 0.528 50.000 ( 311 CB | 311 CG | 311 HG ) 100.431 109.249 -8.818 1.184 50.000 ( 325 CA | 325 CB | 325 HB1 ) 104.043 109.283 -5.240 0.418 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.632 120.002 -5.370 0.439 50.000 ( 335 CA | 335 CB | 335 HB2 ) 114.865 109.283 5.582 0.475 50.000 ( 335 CB | 335 SG | 335 HG ) 102.812 107.977 -5.165 0.406 50.000 ( 339 CG | 339 CD1 | 339 HD12) 104.276 109.473 -5.196 0.411 50.000 ( 339 CG | 339 CD2 | 339 HD23) 103.421 109.473 -6.051 0.558 50.000 ( 344 CZ | 344 NH2 | 344 HH21) 125.004 119.999 5.005 0.382 50.000 ( 344 HH21| 344 NH2 | 344 HH22) 114.897 120.002 -5.105 0.397 50.000 ( 349 CG | 349 SD | 349 CE ) 95.475 100.899 -5.423 2.240 250.000 ( 353 CB | 353 CA | 353 C ) 116.708 110.109 6.598 3.316 250.000 ( 355 CA | 355 CB | 355 HB1 ) 103.446 109.283 -5.837 0.519 50.000 ( 362 CA | 362 CB | 362 HB2 ) 104.265 109.283 -5.018 0.384 50.000 ( 369 HH21| 369 NH2 | 369 HH22) 114.880 120.002 -5.121 0.399 50.000 ( 374 HH11| 374 NH1 | 374 HH12) 112.964 120.002 -7.038 0.754 50.000 ( 374 CZ | 374 NH2 | 374 HH22) 125.037 119.999 5.038 0.387 50.000 ( 384 N | 384 CA | 384 HA ) 99.362 108.051 -8.688 1.150 50.000 ( 384 CG | 384 CD2 | 384 HD22) 100.022 109.473 -9.450 1.360 50.000 ( 389 CD | 389 NE | 389 HE ) 112.766 118.099 -5.333 0.433 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 36 RMS deviation= 1.210 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.20958 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 36.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 174.839 180.000 5.161 0.811 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.912 180.000 5.088 0.788 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 170.631 180.000 9.369 2.674 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 174.937 180.000 5.063 0.781 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) 174.991 180.000 5.009 0.764 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 173.165 180.000 6.835 1.423 100.000 0 ( 303 CA | 303 C | 304 N | 304 CA ) 172.836 180.000 7.164 1.563 100.000 0 ( 304 CA | 304 C | 305 N | 305 CA ) -174.314 180.000 -5.686 0.985 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 172.028 180.000 7.972 1.936 100.000 0 ( 347 CA | 347 C | 348 N | 348 CA ) 174.523 180.000 5.477 0.914 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 173.625 180.000 6.375 1.238 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 171.580 180.000 8.420 2.160 100.000 0 ( 362 CA | 362 C | 363 N | 363 CA ) 174.070 180.000 5.930 1.071 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) 173.969 180.000 6.031 1.108 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -174.806 180.000 -5.194 0.822 100.000 0 ( 387 CA | 387 C | 388 N | 388 CA ) -174.644 180.000 -5.356 0.874 100.000 0 ( 391 CA | 391 C | 392 N | 392 CA ) 173.518 180.000 6.482 1.280 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.147 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14743 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7243 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7243 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 16465 exclusions, 7575 interactions(1-4) and 8890 GB exclusions NBONDS: found 358754 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6925.754 grad(E)=3.026 E(BOND)=81.931 E(ANGL)=328.563 | | E(DIHE)=830.087 E(IMPR)=89.994 E(VDW )=-815.515 E(ELEC)=-7530.483 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=85.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 2941 atoms have been selected out of 7243 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_20.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 7243 current= 0 HEAP: maximum use= 3123667 current use= 822672 X-PLOR: total CPU time= 1509.1700 s X-PLOR: entry time at 16:27:04 21-Dec-05 X-PLOR: exit time at 16:52:14 21-Dec-05